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

C33H40BrFN2O — CID 54767047

IUPAC7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-]
InChIInChI=1S/C33H40FN2O.BrH/c1-24-33-31(18-19-35(24)21-26-12-14-28(34)15-13-26)30-17-16-29(37-23-27-10-6-3-7-11-27)20-32(30)36(33)22-25-8-4-2-5-9-25;/h12-20,25,27H,2-11,21-23H2,1H3;1H/q+1;/p-1
InChIKeyLIQPIULRQPRNHC-UHFFFAOYSA-M
MW579.60 g/mol
LogP5.12
Rot. Bonds7

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

7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide (PubChem CID 54767047) has the molecular formula C33H40BrFN2O and a molecular weight of 579.60 g/mol. Its IUPAC name is 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
PubChem CID54767047
Molecular FormulaC33H40BrFN2O
Molecular Weight579.60 g/mol
Exact Mass578.23
IUPAC Name7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-]
InChIInChI=1S/C33H40FN2O.BrH/c1-24-33-31(18-19-35(24)21-26-12-14-28(34)15-13-26)30-17-16-29(37-23-27-10-6-3-7-11-27)20-32(30)36(33)22-25-8-4-2-5-9-25;/h12-20,25,27H,2-11,21-23H2,1H3;1H/q+1;/p-1
InChIKeyLIQPIULRQPRNHC-UHFFFAOYSA-M
XLogP5.12
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.12
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 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide (CID 54767047) is 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-].
What is the InChIKey of 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The InChIKey is LIQPIULRQPRNHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H40FN2O.BrH/c1-24-33-31(18-19-35(24)21-26-12-14-28(34)15-13-26)30-17-16-29(37-23-27-10-6-3-7-11-27)20-32(30)36(33)22-25-8-4-2-5-9-25;/h12-20,25,27H,2-11,21-23H2,1H3;1H/q+1;/p-1.
What are the key properties of 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide has a molecular weight of 579.60 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54767047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).