2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

C28H27BrN2 — CID 71739928

IUPAC2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccccc1n2CCCc1ccccc1.[Br-]
InChIInChI=1S/C28H27N2.BrH/c1-22-28-26(18-20-29(22)21-24-13-6-3-7-14-24)25-16-8-9-17-27(25)30(28)19-10-15-23-11-4-2-5-12-23;/h2-9,11-14,16-18,20H,10,15,19,21H2,1H3;1H/q+1;/p-1
InChIKeyAFESUHGQJMNTIZ-UHFFFAOYSA-M
MW471.44 g/mol
LogP3.08
Rot. Bonds6

About 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 71739928) has the molecular formula C28H27BrN2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID71739928
Molecular FormulaC28H27BrN2
Molecular Weight471.44 g/mol
Exact Mass470.14
IUPAC Name2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccccc1n2CCCc1ccccc1.[Br-]
InChIInChI=1S/C28H27N2.BrH/c1-22-28-26(18-20-29(22)21-24-13-6-3-7-14-24)25-16-8-9-17-27(25)30(28)19-10-15-23-11-4-2-5-12-23;/h2-9,11-14,16-18,20H,10,15,19,21H2,1H3;1H/q+1;/p-1
InChIKeyAFESUHGQJMNTIZ-UHFFFAOYSA-M
XLogP3.08
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (CID 71739928) is 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccccc1)c1ccccc1n2CCCc1ccccc1.[Br-].
What is the InChIKey of 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is AFESUHGQJMNTIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N2.BrH/c1-22-28-26(18-20-29(22)21-24-13-6-3-7-14-24)25-16-8-9-17-27(25)30(28)19-10-15-23-11-4-2-5-12-23;/h2-9,11-14,16-18,20H,10,15,19,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 471.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 71739928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).