Hercynine
PubChem CID: 5459798
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| Compound Synonyms | Hercynine, 534-30-5, L-Hercynine, UNII-M8MWM6K25V, M8MWM6K25V, HISTIDINE-BETAINE, 1H-Imidazole-4-ethanaminium, a-carboxy-N,N,N-trimethyl-, inner salt,(aS)-, HERCYNINE [MI], (S)-3-(1H-Imidazol-5-yl)-2-(trimethylammonio)propanoate, (S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt, (2S)-3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate, CHEBI:15781, N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine, Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine, .ALPHA.-N,N,N-TRIMETHYLHISTIDINE, (2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate, L-(1-carboxy-2-imidazol-4-ylethyl)trimethyl ammonium hydroxide inner salt, 1H-Imidazole-4-ethanaminium, alpha-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (S)-, (.ALPHA.S)-.ALPHA.-CARBOXY-N,N,N-TRIMETHYL-1H-IMIDAZOLE-4-ETHANAMINIUM INNER SALT, 1H-IMIDAZOLE-4-ETHANAMINIUM, .ALPHA.-CARBOXY-N,N,N-TRIMETHYL-, INNER SALT, (.ALPHA.S)-, SCHEMBL1331027, ALPHA-N,N,N-TRIMETHYLHISTIDINE, BS-47341, CS-0644016, F72348, Q27895009, (1-carboxy-2-imidazol-4-ylethyl)ammonium hydroxide /OD/ histidine-betaine, (ALPHAS)-ALPHA-CARBOXY-N,N,N-TRIMETHYL-1H-IMIDAZOLE-4-ETHANAMINIUM INNER SALT, 1H-IMIDAZOLE-4-ETHANAMINIUM, ALPHA-CARBOXY-N,N,N-TRIMETHYL-, INNER SALT, (ALPHAS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | [O-]C=O)[C@@H][N+]C)C)C))Cc[nH]cnc5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CNCN1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H15N3O2 |
| Scaffold Graph Node Bond Level | c1c[nH]cn1 |
| Inchi Key | GPPYTCRVKHULJH-QMMMGPOBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hercynine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-], C[N+](C)(C)C, c[nH]c, cnc |
| Compound Name | Hercynine |
| Exact Mass | 197.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 197.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 197.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 |
| Smiles | C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Hevea Brasiliensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053