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

C34H34N2O4S2 — CID 58697421

IUPAC2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
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
InChIKeyFKWHMHLMKQGCPV-UHFFFAOYSA-N
MW598.79 g/mol
LogP6.79
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]ethanesulfonate

2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate (PubChem CID 58697421) has the molecular formula C34H34N2O4S2 and a molecular weight of 598.79 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]ethanesulfonate.

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]ethanesulfonate
PubChem CID58697421
Molecular FormulaC34H34N2O4S2
Molecular Weight598.79 g/mol
Exact Mass598.20
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]ethanesulfonate
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
InChIKeyFKWHMHLMKQGCPV-UHFFFAOYSA-N
XLogP6.79
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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]ethanesulfonate?
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]ethanesulfonate (CID 58697421) 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]ethanesulfonate.
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]ethanesulfonate?
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]ethanesulfonate 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]ethanesulfonate?
The InChIKey is FKWHMHLMKQGCPV-UHFFFAOYSA-N. 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.
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]ethanesulfonate?
2-[2-[3-methyl-5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate has a molecular weight of 598.79 g/mol, XLogP of 6.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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]ethanesulfonate is sourced from PubChem (CID 58697421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).