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

C28H27BrN2O2 — CID 54767373

IUPAC2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide
SMILESCc1c2c(cc[n+]1CCO)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C28H27N2O2.BrH/c1-21-28-26(14-15-29(21)16-17-31)25-13-12-24(32-20-23-10-6-3-7-11-23)18-27(25)30(28)19-22-8-4-2-5-9-22;/h2-15,18,31H,16-17,19-20H2,1H3;1H/q+1;/p-1
InChIKeyXPIFHWUFLHRFRI-UHFFFAOYSA-M
MW503.44 g/mol
LogP2.01
Rot. Bonds7

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

2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide (PubChem CID 54767373) has the molecular formula C28H27BrN2O2 and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide.

Molecular Properties

Compound Name2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide
PubChem CID54767373
Molecular FormulaC28H27BrN2O2
Molecular Weight503.44 g/mol
Exact Mass502.13
IUPAC Name2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide
SMILESCc1c2c(cc[n+]1CCO)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C28H27N2O2.BrH/c1-21-28-26(14-15-29(21)16-17-31)25-13-12-24(32-20-23-10-6-3-7-11-23)18-27(25)30(28)19-22-8-4-2-5-9-22;/h2-15,18,31H,16-17,19-20H2,1H3;1H/q+1;/p-1
InChIKeyXPIFHWUFLHRFRI-UHFFFAOYSA-M
XLogP2.01
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide?
The IUPAC name of 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide (CID 54767373) is 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide.
What is the SMILES notation for 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide?
The canonical SMILES for 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide is Cc1c2c(cc[n+]1CCO)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-].
What is the InChIKey of 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide?
The InChIKey is XPIFHWUFLHRFRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N2O2.BrH/c1-21-28-26(14-15-29(21)16-17-31)25-13-12-24(32-20-23-10-6-3-7-11-23)18-27(25)30(28)19-22-8-4-2-5-9-22;/h2-15,18,31H,16-17,19-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide?
2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide has a molecular weight of 503.44 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide is sourced from PubChem (CID 54767373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).