4a,9-dimethyl-2,3,4,4a-tetrahydro-1H-carbazol-9-ium iodide

• ChemBase ID: 181630
• Molecular Formular: C14H18IN
• Molecular Mass: 327.20389
• Monoisotopic Mass: 327.04839758
• SMILES: [N+]1(=C2C(c3c1cccc3)(C)CCCC2)C.[I-]
• Canonical SMILES: C[N+]1=C2CCCCC2(c2c1cccc2)C.[I-]
• InChI: InChI=1S/C14H18N.HI/c1-14-10-6-5-9-13(14)15(2)12-8-4-3-7-11(12)14;/h3-4,7-8H,5-6,9-10H2,1-2H3;1H/q+1;/p-1
• InChIKey: AGUIORUVZBBGFI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4a,9-dimethyl-2,3,4,4a-tetrahydro-1H-carbazol-9-ium iodide
• IUPAC Traditional name: 4a,9-dimethyl-1,2,3,4-tetrahydrocarbazol-9-ium iodide

Database IDs

• PubChem SID: 164237540
• PubChem CID: 2729889

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.4502663
• LogD (pH = 7.4): 0.4502663
• Log P: 0.4502663
• Molar Refractivity: 74.2029 cm^3
• Polarizability: 24.615376 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds