2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide

C46H52BrN4O2+ — CID 54598578

IUPAC2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide
SMILESCc1c2c[n+](CCCCCCCC[n+]3ccc4c(C)c5c(c(C)c4c3)c3ccccc3n5CCO)ccc2c(C)c2c1c1ccccc1n2CCO.[Br-]
InChIInChI=1S/C46H52N4O2.BrH/c1-31-39-29-47(23-19-35(39)33(3)45-43(31)37-15-9-11-17-41(37)49(45)25-27-51)21-13-7-5-6-8-14-22-48-24-20-36-34(4)46-44(32(2)40(36)30-48)38-16-10-12-18-42(38)50(46)26-28-52;/h9-12,15-20,23-24,29-30,51-52H,5-8,13-14,21-22,25-28H2,1-4H3;1H/q+2;/p-1
InChIKeyKZSNDITVGADBBB-UHFFFAOYSA-M
MW772.85 g/mol
LogP6.05
Rot. Bonds13

About 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide

2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide (PubChem CID 54598578) has the molecular formula C46H52BrN4O2+ and a molecular weight of 772.85 g/mol. Its IUPAC name is 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide.

Molecular Properties

Compound Name2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide
PubChem CID54598578
Molecular FormulaC46H52BrN4O2+
Molecular Weight772.85 g/mol
Exact Mass771.33
IUPAC Name2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide
SMILESCc1c2c[n+](CCCCCCCC[n+]3ccc4c(C)c5c(c(C)c4c3)c3ccccc3n5CCO)ccc2c(C)c2c1c1ccccc1n2CCO.[Br-]
InChIInChI=1S/C46H52N4O2.BrH/c1-31-39-29-47(23-19-35(39)33(3)45-43(31)37-15-9-11-17-41(37)49(45)25-27-51)21-13-7-5-6-8-14-22-48-24-20-36-34(4)46-44(32(2)40(36)30-48)38-16-10-12-18-42(38)50(46)26-28-52;/h9-12,15-20,23-24,29-30,51-52H,5-8,13-14,21-22,25-28H2,1-4H3;1H/q+2;/p-1
InChIKeyKZSNDITVGADBBB-UHFFFAOYSA-M
XLogP6.05
TPSA58.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.85
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide?
The IUPAC name of 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide (CID 54598578) is 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide.
What is the SMILES notation for 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide?
The canonical SMILES for 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide is Cc1c2c[n+](CCCCCCCC[n+]3ccc4c(C)c5c(c(C)c4c3)c3ccccc3n5CCO)ccc2c(C)c2c1c1ccccc1n2CCO.[Br-].
What is the InChIKey of 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide?
The InChIKey is KZSNDITVGADBBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H52N4O2.BrH/c1-31-39-29-47(23-19-35(39)33(3)45-43(31)37-15-9-11-17-41(37)49(45)25-27-51)21-13-7-5-6-8-14-22-48-24-20-36-34(4)46-44(32(2)40(36)30-48)38-16-10-12-18-42(38)50(46)26-28-52;/h9-12,15-20,23-24,29-30,51-52H,5-8,13-14,21-22,25-28H2,1-4H3;1H/q+2;/p-1.
What are the key properties of 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide?
2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide has a molecular weight of 772.85 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-[6-(2-hydroxyethyl)-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-2-yl]octyl]-5,11-dimethylpyrido[4,3-b]carbazol-2-ium-6-yl]ethanol bromide is sourced from PubChem (CID 54598578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).