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

C31H27BrN2S — CID 71740052

IUPAC2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide
SMILES[Br-].c1ccc(CCCn2c3ccccc3c3cc[n+](Cc4ccccc4)c(-c4ccsc4)c32)cc1
InChIInChI=1S/C31H27N2S.BrH/c1-3-10-24(11-4-1)14-9-19-33-29-16-8-7-15-27(29)28-17-20-32(22-25-12-5-2-6-13-25)30(31(28)33)26-18-21-34-23-26;/h1-8,10-13,15-18,20-21,23H,9,14,19,22H2;1H/q+1;/p-1
InChIKeySXUKXFZOAZXGEZ-UHFFFAOYSA-M
MW539.54 g/mol
LogP4.50
Rot. Bonds7

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

2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide (PubChem CID 71740052) has the molecular formula C31H27BrN2S and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide
PubChem CID71740052
Molecular FormulaC31H27BrN2S
Molecular Weight539.54 g/mol
Exact Mass538.11
IUPAC Name2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide
SMILES[Br-].c1ccc(CCCn2c3ccccc3c3cc[n+](Cc4ccccc4)c(-c4ccsc4)c32)cc1
InChIInChI=1S/C31H27N2S.BrH/c1-3-10-24(11-4-1)14-9-19-33-29-16-8-7-15-27(29)28-17-20-32(22-25-12-5-2-6-13-25)30(31(28)33)26-18-21-34-23-26;/h1-8,10-13,15-18,20-21,23H,9,14,19,22H2;1H/q+1;/p-1
InChIKeySXUKXFZOAZXGEZ-UHFFFAOYSA-M
XLogP4.50
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.50
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-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide (CID 71740052) is 2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide is [Br-].c1ccc(CCCn2c3ccccc3c3cc[n+](Cc4ccccc4)c(-c4ccsc4)c32)cc1.
What is the InChIKey of 2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide?
The InChIKey is SXUKXFZOAZXGEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N2S.BrH/c1-3-10-24(11-4-1)14-9-19-33-29-16-8-7-15-27(29)28-17-20-32(22-25-12-5-2-6-13-25)30(31(28)33)26-18-21-34-23-26;/h1-8,10-13,15-18,20-21,23H,9,14,19,22H2;1H/q+1;/p-1.
What are the key properties of 2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide?
2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide has a molecular weight of 539.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 71740052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).