2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride

C30H31ClN2O3 — CID 57326947

IUPAC2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride
SMILESCOCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21.[Cl-]
InChIInChI=1S/C30H31N2O3.ClH/c1-34-20-21-35-19-17-32-29-9-5-3-7-26(29)27-22-23(11-13-30(27)32)10-12-24-14-15-31(16-18-33)28-8-4-2-6-25(24)28;/h2-15,22,33H,16-21H2,1H3;1H/q+1;/p-1
InChIKeyKYVDZWHAOKTDLF-UHFFFAOYSA-M
MW503.04 g/mol
LogP2.06
Rot. Bonds10

About 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride

2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride (PubChem CID 57326947) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride.

Molecular Properties

Compound Name2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride
PubChem CID57326947
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride
SMILESCOCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21.[Cl-]
InChIInChI=1S/C30H31N2O3.ClH/c1-34-20-21-35-19-17-32-29-9-5-3-7-26(29)27-22-23(11-13-30(27)32)10-12-24-14-15-31(16-18-33)28-8-4-2-6-25(24)28;/h2-15,22,33H,16-21H2,1H3;1H/q+1;/p-1
InChIKeyKYVDZWHAOKTDLF-UHFFFAOYSA-M
XLogP2.06
TPSA47.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride?
The IUPAC name of 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride (CID 57326947) is 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride.
What is the SMILES notation for 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride?
The canonical SMILES for 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride is COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21.[Cl-].
What is the InChIKey of 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride?
The InChIKey is KYVDZWHAOKTDLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N2O3.ClH/c1-34-20-21-35-19-17-32-29-9-5-3-7-26(29)27-22-23(11-13-30(27)32)10-12-24-14-15-31(16-18-33)28-8-4-2-6-25(24)28;/h2-15,22,33H,16-21H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride?
2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride has a molecular weight of 503.04 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride is sourced from PubChem (CID 57326947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).