3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide

C31H33BrN2O3 — CID 66575885

IUPAC3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide
SMILESCOCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCCO)c4ccccc34)ccc21.[Br-]
InChIInChI=1S/C31H33N2O3.BrH/c1-35-21-22-36-20-18-33-30-10-5-3-8-27(30)28-23-24(12-14-31(28)33)11-13-25-15-17-32(16-6-19-34)29-9-4-2-7-26(25)29;/h2-5,7-15,17,23,34H,6,16,18-22H2,1H3;1H/q+1;/p-1
InChIKeyYZPJFSPIXFSSDZ-UHFFFAOYSA-M
MW561.52 g/mol
LogP2.45
Rot. Bonds11

About 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide

3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide (PubChem CID 66575885) has the molecular formula C31H33BrN2O3 and a molecular weight of 561.52 g/mol. Its IUPAC name is 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide.

Molecular Properties

Compound Name3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide
PubChem CID66575885
Molecular FormulaC31H33BrN2O3
Molecular Weight561.52 g/mol
Exact Mass560.17
IUPAC Name3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide
SMILESCOCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCCO)c4ccccc34)ccc21.[Br-]
InChIInChI=1S/C31H33N2O3.BrH/c1-35-21-22-36-20-18-33-30-10-5-3-8-27(30)28-23-24(12-14-31(28)33)11-13-25-15-17-32(16-6-19-34)29-9-4-2-7-26(25)29;/h2-5,7-15,17,23,34H,6,16,18-22H2,1H3;1H/q+1;/p-1
InChIKeyYZPJFSPIXFSSDZ-UHFFFAOYSA-M
XLogP2.45
TPSA47.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
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 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide?
The IUPAC name of 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide (CID 66575885) is 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide.
What is the SMILES notation for 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide?
The canonical SMILES for 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide is COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCCO)c4ccccc34)ccc21.[Br-].
What is the InChIKey of 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide?
The InChIKey is YZPJFSPIXFSSDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33N2O3.BrH/c1-35-21-22-36-20-18-33-30-10-5-3-8-27(30)28-23-24(12-14-31(28)33)11-13-25-15-17-32(16-6-19-34)29-9-4-2-7-26(25)29;/h2-5,7-15,17,23,34H,6,16,18-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide?
3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide has a molecular weight of 561.52 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]propan-1-ol bromide is sourced from PubChem (CID 66575885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).