N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride

C19H18ClN3 — CID 51041251

IUPACN-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride
SMILESC[n+]1cc2[nH]c3ccccc3c2cc1NCc1ccccc1.[Cl-]
InChIInChI=1S/C19H17N3.ClH/c1-22-13-18-16(15-9-5-6-10-17(15)21-18)11-19(22)20-12-14-7-3-2-4-8-14;/h2-11,13H,12H2,1H3,(H,20,21);1H
InChIKeyMBHDDEUEPKYWNC-UHFFFAOYSA-N
MW323.83 g/mol
LogP0.76
Rot. Bonds3

About N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride

N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride (PubChem CID 51041251) has the molecular formula C19H18ClN3 and a molecular weight of 323.83 g/mol. Its IUPAC name is N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride.

Molecular Properties

Compound NameN-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride
PubChem CID51041251
Molecular FormulaC19H18ClN3
Molecular Weight323.83 g/mol
Exact Mass323.12
IUPAC NameN-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride
SMILESC[n+]1cc2[nH]c3ccccc3c2cc1NCc1ccccc1.[Cl-]
InChIInChI=1S/C19H17N3.ClH/c1-22-13-18-16(15-9-5-6-10-17(15)21-18)11-19(22)20-12-14-7-3-2-4-8-14;/h2-11,13H,12H2,1H3,(H,20,21);1H
InChIKeyMBHDDEUEPKYWNC-UHFFFAOYSA-N
XLogP0.76
TPSA31.70 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride?
The IUPAC name of N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride (CID 51041251) is N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride.
What is the SMILES notation for N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride?
The canonical SMILES for N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride is C[n+]1cc2[nH]c3ccccc3c2cc1NCc1ccccc1.[Cl-].
What is the InChIKey of N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride?
The InChIKey is MBHDDEUEPKYWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3.ClH/c1-22-13-18-16(15-9-5-6-10-17(15)21-18)11-19(22)20-12-14-7-3-2-4-8-14;/h2-11,13H,12H2,1H3,(H,20,21);1H.
What are the key properties of N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride?
N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride has a molecular weight of 323.83 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-amine chloride is sourced from PubChem (CID 51041251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).