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

C33H41N2O+ — CID 54766893

IUPAC2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1
InChIInChI=1S/C33H41N2O/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/q+1
InChIKeyNWWVNIWMOOTFSC-UHFFFAOYSA-N
MW481.70 g/mol
LogP7.98
Rot. Bonds7

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

2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium (PubChem CID 54766893) has the molecular formula C33H41N2O+ and a molecular weight of 481.70 g/mol. Its IUPAC name is 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium
PubChem CID54766893
Molecular FormulaC33H41N2O+
Molecular Weight481.70 g/mol
Exact Mass481.32
IUPAC Name2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1
InChIInChI=1S/C33H41N2O/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/q+1
InChIKeyNWWVNIWMOOTFSC-UHFFFAOYSA-N
XLogP7.98
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 57.98
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?
The IUPAC name of 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium (CID 54766893) is 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium is Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.
What is the InChIKey of 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium?
The InChIKey is NWWVNIWMOOTFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N2O/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/q+1.
What are the key properties of 2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium?
2-benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium has a molecular weight of 481.70 g/mol, XLogP of 7.98, 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 is sourced from PubChem (CID 54766893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).