4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate

C29H28N2O3S — CID 20593774

IUPAC4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate
SMILESCCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4[n+]3CCCCS(=O)(=O)[O-])ccc21
InChIInChI=1S/C29H28N2O3S/c1-2-30-28-12-6-4-10-25(28)26-21-22(14-18-29(26)30)13-16-24-17-15-23-9-3-5-11-27(23)31(24)19-7-8-20-35(32,33)34/h3-6,9-18,21H,2,7-8,19-20H2,1H3
InChIKeyDVNNKZQSIRZXON-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.75
Rot. Bonds8

About 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate

4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 20593774) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate
PubChem CID20593774
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Name4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate
SMILESCCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4[n+]3CCCCS(=O)(=O)[O-])ccc21
InChIInChI=1S/C29H28N2O3S/c1-2-30-28-12-6-4-10-25(28)26-21-22(14-18-29(26)30)13-16-24-17-15-23-9-3-5-11-27(23)31(24)19-7-8-20-35(32,33)34/h3-6,9-18,21H,2,7-8,19-20H2,1H3
InChIKeyDVNNKZQSIRZXON-UHFFFAOYSA-N
XLogP5.75
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.75
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate (CID 20593774) is 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate is CCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4[n+]3CCCCS(=O)(=O)[O-])ccc21.
What is the InChIKey of 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is DVNNKZQSIRZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-2-30-28-12-6-4-10-25(28)26-21-22(14-18-29(26)30)13-16-24-17-15-23-9-3-5-11-27(23)31(24)19-7-8-20-35(32,33)34/h3-6,9-18,21H,2,7-8,19-20H2,1H3.
What are the key properties of 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate?
4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 484.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 20593774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).