2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide

C33H29BrN2O — CID 54766737

IUPAC2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C33H29N2O.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;/h2-21H,22-24H2,1H3;1H/q+1;/p-1
InChIKeySEZZOMVRRQGVSJ-UHFFFAOYSA-M
MW549.51 g/mol
LogP4.07
Rot. Bonds7

About 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide

2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (PubChem CID 54766737) has the molecular formula C33H29BrN2O and a molecular weight of 549.51 g/mol. Its IUPAC name is 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
PubChem CID54766737
Molecular FormulaC33H29BrN2O
Molecular Weight549.51 g/mol
Exact Mass548.15
IUPAC Name2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C33H29N2O.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;/h2-21H,22-24H2,1H3;1H/q+1;/p-1
InChIKeySEZZOMVRRQGVSJ-UHFFFAOYSA-M
XLogP4.07
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 54.07
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 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (CID 54766737) is 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-].
What is the InChIKey of 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The InChIKey is SEZZOMVRRQGVSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N2O.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;/h2-21H,22-24H2,1H3;1H/q+1;/p-1.
What are the key properties of 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide has a molecular weight of 549.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54766737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).