9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide

C34H31BrN2O — CID 54767203

IUPAC9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1CCc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C34H31N2O.BrH/c1-26-34-32(20-22-35(26)21-19-27-11-5-2-6-12-27)31-18-17-30(37-25-29-15-9-4-10-16-29)23-33(31)36(34)24-28-13-7-3-8-14-28;/h2-18,20,22-23H,19,21,24-25H2,1H3;1H/q+1;/p-1
InChIKeyDNGGRJSXRCAZDO-UHFFFAOYSA-M
MW563.54 g/mol
LogP4.26
Rot. Bonds8

About 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide

9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (PubChem CID 54767203) has the molecular formula C34H31BrN2O and a molecular weight of 563.54 g/mol. Its IUPAC name is 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
PubChem CID54767203
Molecular FormulaC34H31BrN2O
Molecular Weight563.54 g/mol
Exact Mass562.16
IUPAC Name9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1CCc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C34H31N2O.BrH/c1-26-34-32(20-22-35(26)21-19-27-11-5-2-6-12-27)31-18-17-30(37-25-29-15-9-4-10-16-29)23-33(31)36(34)24-28-13-7-3-8-14-28;/h2-18,20,22-23H,19,21,24-25H2,1H3;1H/q+1;/p-1
InChIKeyDNGGRJSXRCAZDO-UHFFFAOYSA-M
XLogP4.26
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 ≤ 54.26
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 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (CID 54767203) is 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1CCc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-].
What is the InChIKey of 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The InChIKey is DNGGRJSXRCAZDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31N2O.BrH/c1-26-34-32(20-22-35(26)21-19-27-11-5-2-6-12-27)31-18-17-30(37-25-29-15-9-4-10-16-29)23-33(31)36(34)24-28-13-7-3-8-14-28;/h2-18,20,22-23H,19,21,24-25H2,1H3;1H/q+1;/p-1.
What are the key properties of 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide has a molecular weight of 563.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54767203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).