9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole

C27H31N2O3+ — CID 162646381

IUPAC9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole
SMILESCOCCOCCOCCn1c2ccccc2c2cc(/C=C/c3cccc[n+]3C)ccc21
InChIInChI=1S/C27H31N2O3/c1-28-14-6-5-7-23(28)12-10-22-11-13-27-25(21-22)24-8-3-4-9-26(24)29(27)15-16-31-19-20-32-18-17-30-2/h3-14,21H,15-20H2,1-2H3/q+1
InChIKeyOEQZRQLBORREFG-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.47
Rot. Bonds11

About 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole

9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole (PubChem CID 162646381) has the molecular formula C27H31N2O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole.

Molecular Properties

Compound Name9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole
PubChem CID162646381
Molecular FormulaC27H31N2O3+
Molecular Weight431.56 g/mol
Exact Mass431.23
IUPAC Name9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole
SMILESCOCCOCCOCCn1c2ccccc2c2cc(/C=C/c3cccc[n+]3C)ccc21
InChIInChI=1S/C27H31N2O3/c1-28-14-6-5-7-23(28)12-10-22-11-13-27-25(21-22)24-8-3-4-9-26(24)29(27)15-16-31-19-20-32-18-17-30-2/h3-14,21H,15-20H2,1-2H3/q+1
InChIKeyOEQZRQLBORREFG-UHFFFAOYSA-N
XLogP4.47
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole?
The IUPAC name of 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole (CID 162646381) is 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole.
What is the SMILES notation for 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole?
The canonical SMILES for 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole is COCCOCCOCCn1c2ccccc2c2cc(/C=C/c3cccc[n+]3C)ccc21.
What is the InChIKey of 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole?
The InChIKey is OEQZRQLBORREFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O3/c1-28-14-6-5-7-23(28)12-10-22-11-13-27-25(21-22)24-8-3-4-9-26(24)29(27)15-16-31-19-20-32-18-17-30-2/h3-14,21H,15-20H2,1-2H3/q+1.
What are the key properties of 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole?
9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole has a molecular weight of 431.56 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]carbazole is sourced from PubChem (CID 162646381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).