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

C31H32IN3 — CID 118736745

IUPAC9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc(N4CCCCC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIInChI=1S/C31H32N3.HI/c1-3-34-29-14-8-5-11-25(29)27-21-23(16-18-30(27)34)15-17-24-22-31(33-19-9-4-10-20-33)26-12-6-7-13-28(26)32(24)2;/h5-8,11-18,21-22H,3-4,9-10,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyGSUXLRLALHDUIC-UHFFFAOYSA-M
MW573.52 g/mol
LogP3.96
Rot. Bonds4

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

9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide (PubChem CID 118736745) has the molecular formula C31H32IN3 and a molecular weight of 573.52 g/mol. Its IUPAC name is 9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide.

Molecular Properties

Compound Name9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide
PubChem CID118736745
Molecular FormulaC31H32IN3
Molecular Weight573.52 g/mol
Exact Mass573.16
IUPAC Name9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc(N4CCCCC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIInChI=1S/C31H32N3.HI/c1-3-34-29-14-8-5-11-25(29)27-21-23(16-18-30(27)34)15-17-24-22-31(33-19-9-4-10-20-33)26-12-6-7-13-28(26)32(24)2;/h5-8,11-18,21-22H,3-4,9-10,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyGSUXLRLALHDUIC-UHFFFAOYSA-M
XLogP3.96
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide?
The IUPAC name of 9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide (CID 118736745) is 9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide.
What is the SMILES notation for 9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide?
The canonical SMILES for 9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide is CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCCCC4)c4ccccc4[n+]3C)ccc21.[I-].
What is the InChIKey of 9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide?
The InChIKey is GSUXLRLALHDUIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32N3.HI/c1-3-34-29-14-8-5-11-25(29)27-21-23(16-18-30(27)34)15-17-24-22-31(33-19-9-4-10-20-33)26-12-6-7-13-28(26)32(24)2;/h5-8,11-18,21-22H,3-4,9-10,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide?
9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide has a molecular weight of 573.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]carbazole iodide is sourced from PubChem (CID 118736745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).