2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide

C33H41BrN2O — CID 54766892

IUPAC2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-]
InChIInChI=1S/C33H41N2O.BrH/c1-25-33-31(19-20-34(25)22-26-11-5-2-6-12-26)30-18-17-29(36-24-28-15-9-4-10-16-28)21-32(30)35(33)23-27-13-7-3-8-14-27;/h2,5-6,11-12,17-21,27-28H,3-4,7-10,13-16,22-24H2,1H3;1H/q+1;/p-1
InChIKeyYHSNXFZJLMWETE-UHFFFAOYSA-M
MW561.61 g/mol
LogP4.98
Rot. Bonds7

About 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide

2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide (PubChem CID 54766892) has the molecular formula C33H41BrN2O and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide
PubChem CID54766892
Molecular FormulaC33H41BrN2O
Molecular Weight561.61 g/mol
Exact Mass560.24
IUPAC Name2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-]
InChIInChI=1S/C33H41N2O.BrH/c1-25-33-31(19-20-34(25)22-26-11-5-2-6-12-26)30-18-17-29(36-24-28-15-9-4-10-16-28)21-32(30)35(33)23-27-13-7-3-8-14-27;/h2,5-6,11-12,17-21,27-28H,3-4,7-10,13-16,22-24H2,1H3;1H/q+1;/p-1
InChIKeyYHSNXFZJLMWETE-UHFFFAOYSA-M
XLogP4.98
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.98
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-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide (CID 54766892) is 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-].
What is the InChIKey of 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide?
The InChIKey is YHSNXFZJLMWETE-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H41N2O.BrH/c1-25-33-31(19-20-34(25)22-26-11-5-2-6-12-26)30-18-17-29(36-24-28-15-9-4-10-16-28)21-32(30)35(33)23-27-13-7-3-8-14-27;/h2,5-6,11-12,17-21,27-28H,3-4,7-10,13-16,22-24H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide?
2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide has a molecular weight of 561.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54766892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).