2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

C40H41BrN2O2 — CID 44563002

IUPAC2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(/C=C/c4ccc(OC)cc4)c3n(CCCc3ccccc3)c2c1.[Br-]
InChIInChI=1S/C40H41N2O2.BrH/c1-3-4-28-44-35-22-23-36-37-25-27-41(30-33-14-9-6-10-15-33)38(24-19-32-17-20-34(43-2)21-18-32)40(37)42(39(36)29-35)26-11-16-31-12-7-5-8-13-31;/h5-10,12-15,17-25,27,29H,3-4,11,16,26,28,30H2,1-2H3;1H/q+1;/p-1/b24-19+;
InChIKeyZEIGNMDJUCTOJC-UUWMJBOLSA-M
MW661.68 g/mol
LogP6.12
Rot. Bonds13

About 2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 44563002) has the molecular formula C40H41BrN2O2 and a molecular weight of 661.68 g/mol. Its IUPAC name is 2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID44563002
Molecular FormulaC40H41BrN2O2
Molecular Weight661.68 g/mol
Exact Mass660.24
IUPAC Name2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(/C=C/c4ccc(OC)cc4)c3n(CCCc3ccccc3)c2c1.[Br-]
InChIInChI=1S/C40H41N2O2.BrH/c1-3-4-28-44-35-22-23-36-37-25-27-41(30-33-14-9-6-10-15-33)38(24-19-32-17-20-34(43-2)21-18-32)40(37)42(39(36)29-35)26-11-16-31-12-7-5-8-13-31;/h5-10,12-15,17-25,27,29H,3-4,11,16,26,28,30H2,1-2H3;1H/q+1;/p-1/b24-19+;
InChIKeyZEIGNMDJUCTOJC-UUWMJBOLSA-M
XLogP6.12
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.68
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (CID 44563002) is 2-benzyl-7-butoxy-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-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is CCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(/C=C/c4ccc(OC)cc4)c3n(CCCc3ccccc3)c2c1.[Br-].
What is the InChIKey of 2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is ZEIGNMDJUCTOJC-UUWMJBOLSA-M. The full InChI is InChI=1S/C40H41N2O2.BrH/c1-3-4-28-44-35-22-23-36-37-25-27-41(30-33-14-9-6-10-15-33)38(24-19-32-17-20-34(43-2)21-18-32)40(37)42(39(36)29-35)26-11-16-31-12-7-5-8-13-31;/h5-10,12-15,17-25,27,29H,3-4,11,16,26,28,30H2,1-2H3;1H/q+1;/p-1/b24-19+;.
What are the key properties of 2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 661.68 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 44563002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).