2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid

C34H35N2O4S2+ — CID 58697422

IUPAC2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
SMILESCSCCC[n+]1ccc(C=CC(C)=CC=C2Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C34H34N2O4S2/c1-26(13-15-28-19-21-35(20-8-23-41-2)31-12-7-6-11-30(28)31)14-18-34-36(22-24-42(37,38)39)32-25-29(16-17-33(32)40-34)27-9-4-3-5-10-27/h3-7,9-19,21,25H,8,20,22-24H2,1-2H3/p+1
InChIKeyFKWHMHLMKQGCPV-UHFFFAOYSA-O
MW599.80 g/mol
LogP7.14
Rot. Bonds11

About 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid

2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid (PubChem CID 58697422) has the molecular formula C34H35N2O4S2+ and a molecular weight of 599.80 g/mol. Its IUPAC name is 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
PubChem CID58697422
Molecular FormulaC34H35N2O4S2+
Molecular Weight599.80 g/mol
Exact Mass599.20
IUPAC Name2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
SMILESCSCCC[n+]1ccc(C=CC(C)=CC=C2Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C34H34N2O4S2/c1-26(13-15-28-19-21-35(20-8-23-41-2)31-12-7-6-11-30(28)31)14-18-34-36(22-24-42(37,38)39)32-25-29(16-17-33(32)40-34)27-9-4-3-5-10-27/h3-7,9-19,21,25H,8,20,22-24H2,1-2H3/p+1
InChIKeyFKWHMHLMKQGCPV-UHFFFAOYSA-O
XLogP7.14
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid (CID 58697422) is 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid is CSCCC[n+]1ccc(C=CC(C)=CC=C2Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?
The InChIKey is FKWHMHLMKQGCPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H34N2O4S2/c1-26(13-15-28-19-21-35(20-8-23-41-2)31-12-7-6-11-30(28)31)14-18-34-36(22-24-42(37,38)39)32-25-29(16-17-33(32)40-34)27-9-4-3-5-10-27/h3-7,9-19,21,25H,8,20,22-24H2,1-2H3/p+1.
What are the key properties of 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?
2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid has a molecular weight of 599.80 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 58697422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).