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

C34H31BrN2O — CID 71740050

IUPAC2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc(-c2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n3CCCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C34H31N2O.BrH/c1-37-29-20-18-28(19-21-29)33-34-31(22-24-35(33)25-27-13-6-3-7-14-27)30-16-8-9-17-32(30)36(34)23-10-15-26-11-4-2-5-12-26;/h2-9,11-14,16-22,24H,10,15,23,25H2,1H3;1H/q+1;/p-1
InChIKeyZBDLLOQRCJFDKY-UHFFFAOYSA-M
MW563.54 g/mol
LogP4.44
Rot. Bonds8

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

2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 71740050) has the molecular formula C34H31BrN2O and a molecular weight of 563.54 g/mol. Its IUPAC name is 2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID71740050
Molecular FormulaC34H31BrN2O
Molecular Weight563.54 g/mol
Exact Mass562.16
IUPAC Name2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc(-c2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n3CCCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C34H31N2O.BrH/c1-37-29-20-18-28(19-21-29)33-34-31(22-24-35(33)25-27-13-6-3-7-14-27)30-16-8-9-17-32(30)36(34)23-10-15-26-11-4-2-5-12-26;/h2-9,11-14,16-22,24H,10,15,23,25H2,1H3;1H/q+1;/p-1
InChIKeyZBDLLOQRCJFDKY-UHFFFAOYSA-M
XLogP4.44
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (CID 71740050) is 2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is COc1ccc(-c2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n3CCCc2ccccc2)cc1.[Br-].
What is the InChIKey of 2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is ZBDLLOQRCJFDKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31N2O.BrH/c1-37-29-20-18-28(19-21-29)33-34-31(22-24-35(33)25-27-13-6-3-7-14-27)30-16-8-9-17-32(30)36(34)23-10-15-26-11-4-2-5-12-26;/h2-9,11-14,16-22,24H,10,15,23,25H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 563.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 71740050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).