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

C36H33BrN2O — CID 25154820

IUPAC2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc(/C=C/c2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n3CCCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C36H33N2O.BrH/c1-39-31-21-18-29(19-22-31)20-23-35-36-33(24-26-37(35)27-30-13-6-3-7-14-30)32-16-8-9-17-34(32)38(36)25-10-15-28-11-4-2-5-12-28;/h2-9,11-14,16-24,26H,10,15,25,27H2,1H3;1H/q+1;/p-1/b23-20+;
InChIKeyNAKHVIPNTVDTIW-NMSJBYGBSA-M
MW589.58 g/mol
LogP4.95
Rot. Bonds9

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

2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 25154820) has the molecular formula C36H33BrN2O and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID25154820
Molecular FormulaC36H33BrN2O
Molecular Weight589.58 g/mol
Exact Mass588.18
IUPAC Name2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc(/C=C/c2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n3CCCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C36H33N2O.BrH/c1-39-31-21-18-29(19-22-31)20-23-35-36-33(24-26-37(35)27-30-13-6-3-7-14-30)32-16-8-9-17-34(32)38(36)25-10-15-28-11-4-2-5-12-28;/h2-9,11-14,16-24,26H,10,15,25,27H2,1H3;1H/q+1;/p-1/b23-20+;
InChIKeyNAKHVIPNTVDTIW-NMSJBYGBSA-M
XLogP4.95
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 54.95
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-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (CID 25154820) is 2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is COc1ccc(/C=C/c2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n3CCCc2ccccc2)cc1.[Br-].
What is the InChIKey of 2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is NAKHVIPNTVDTIW-NMSJBYGBSA-M. The full InChI is InChI=1S/C36H33N2O.BrH/c1-39-31-21-18-29(19-22-31)20-23-35-36-33(24-26-37(35)27-30-13-6-3-7-14-30)32-16-8-9-17-34(32)38(36)25-10-15-28-11-4-2-5-12-28;/h2-9,11-14,16-24,26H,10,15,25,27H2,1H3;1H/q+1;/p-1/b23-20+;.
What are the key properties of 2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 589.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 25154820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).