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

C31H31BrN2O — CID 44563000

IUPAC2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide
SMILESCCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)c(/C=C/c3ccc(OC)cc3)c21.[Br-]
InChIInChI=1S/C31H31N2O.BrH/c1-3-4-21-33-29-13-9-8-12-27(29)28-20-22-32(23-25-10-6-5-7-11-25)30(31(28)33)19-16-24-14-17-26(34-2)18-15-24;/h5-20,22H,3-4,21,23H2,1-2H3;1H/q+1;/p-1/b19-16+;
InChIKeyVNLSYOCJOFVLOO-PXMDEAMVSA-M
MW527.51 g/mol
LogP4.11
Rot. Bonds8

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

2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide (PubChem CID 44563000) has the molecular formula C31H31BrN2O and a molecular weight of 527.51 g/mol. Its IUPAC name is 2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide
PubChem CID44563000
Molecular FormulaC31H31BrN2O
Molecular Weight527.51 g/mol
Exact Mass526.16
IUPAC Name2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide
SMILESCCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)c(/C=C/c3ccc(OC)cc3)c21.[Br-]
InChIInChI=1S/C31H31N2O.BrH/c1-3-4-21-33-29-13-9-8-12-27(29)28-20-22-32(23-25-10-6-5-7-11-25)30(31(28)33)19-16-24-14-17-26(34-2)18-15-24;/h5-20,22H,3-4,21,23H2,1-2H3;1H/q+1;/p-1/b19-16+;
InChIKeyVNLSYOCJOFVLOO-PXMDEAMVSA-M
XLogP4.11
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.11
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-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide (CID 44563000) is 2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide is CCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)c(/C=C/c3ccc(OC)cc3)c21.[Br-].
What is the InChIKey of 2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is VNLSYOCJOFVLOO-PXMDEAMVSA-M. The full InChI is InChI=1S/C31H31N2O.BrH/c1-3-4-21-33-29-13-9-8-12-27(29)28-20-22-32(23-25-10-6-5-7-11-25)30(31(28)33)19-16-24-14-17-26(34-2)18-15-24;/h5-20,22H,3-4,21,23H2,1-2H3;1H/q+1;/p-1/b19-16+;.
What are the key properties of 2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 527.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-butyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 44563000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).