9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide

C31H33IN4 — CID 118736737

IUPAC9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIInChI=1S/C31H33N4.HI/c1-4-35-29-12-8-5-9-25(29)27-21-23(14-16-30(27)35)13-15-24-22-31(34-19-17-32(2)18-20-34)26-10-6-7-11-28(26)33(24)3;/h5-16,21-22H,4,17-20H2,1-3H3;1H/q+1;/p-1
InChIKeyGMQQXAWYCBFCAB-UHFFFAOYSA-M
MW588.54 g/mol
LogP2.72
Rot. Bonds4

About 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide

9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide (PubChem CID 118736737) has the molecular formula C31H33IN4 and a molecular weight of 588.54 g/mol. Its IUPAC name is 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide.

Molecular Properties

Compound Name9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide
PubChem CID118736737
Molecular FormulaC31H33IN4
Molecular Weight588.54 g/mol
Exact Mass588.17
IUPAC Name9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIInChI=1S/C31H33N4.HI/c1-4-35-29-12-8-5-9-25(29)27-21-23(14-16-30(27)35)13-15-24-22-31(34-19-17-32(2)18-20-34)26-10-6-7-11-28(26)33(24)3;/h5-16,21-22H,4,17-20H2,1-3H3;1H/q+1;/p-1
InChIKeyGMQQXAWYCBFCAB-UHFFFAOYSA-M
XLogP2.72
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.54
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide?
The IUPAC name of 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide (CID 118736737) is 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide.
What is the SMILES notation for 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide?
The canonical SMILES for 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide is CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)ccc21.[I-].
What is the InChIKey of 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide?
The InChIKey is GMQQXAWYCBFCAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33N4.HI/c1-4-35-29-12-8-5-9-25(29)27-21-23(14-16-30(27)35)13-15-24-22-31(34-19-17-32(2)18-20-34)26-10-6-7-11-28(26)33(24)3;/h5-16,21-22H,4,17-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide?
9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide has a molecular weight of 588.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]carbazole iodide is sourced from PubChem (CID 118736737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).