(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate

C38H41ClN2O3S — CID 44669734

IUPAC(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
SMILESCCCCN1/C(=C/C=C(Cl)/C=C/c2ccc3ccccc3[n+]2CCCC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H34ClN2.C7H8O3S/c1-3-5-23-33-28(19-15-25-11-7-9-13-30(25)33)21-17-27(32)18-22-29-20-16-26-12-8-10-14-31(26)34(29)24-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h7-22H,3-6,23-24H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyOAWBZAQUUDXHBG-UHFFFAOYSA-M
MW641.28 g/mol
LogP9.18
Rot. Bonds10

About (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate

(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate (PubChem CID 44669734) has the molecular formula C38H41ClN2O3S and a molecular weight of 641.28 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
PubChem CID44669734
Molecular FormulaC38H41ClN2O3S
Molecular Weight641.28 g/mol
Exact Mass640.25
IUPAC Name(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
SMILESCCCCN1/C(=C/C=C(Cl)/C=C/c2ccc3ccccc3[n+]2CCCC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H34ClN2.C7H8O3S/c1-3-5-23-33-28(19-15-25-11-7-9-13-30(25)33)21-17-27(32)18-22-29-20-16-26-12-8-10-14-31(26)34(29)24-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h7-22H,3-6,23-24H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyOAWBZAQUUDXHBG-UHFFFAOYSA-M
XLogP9.18
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.28
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate?
The IUPAC name of (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate (CID 44669734) is (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate.
What is the SMILES notation for (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate?
The canonical SMILES for (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate is CCCCN1/C(=C/C=C(Cl)/C=C/c2ccc3ccccc3[n+]2CCCC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate?
The InChIKey is OAWBZAQUUDXHBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34ClN2.C7H8O3S/c1-3-5-23-33-28(19-15-25-11-7-9-13-30(25)33)21-17-27(32)18-22-29-20-16-26-12-8-10-14-31(26)34(29)24-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h7-22H,3-6,23-24H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate?
(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate has a molecular weight of 641.28 g/mol, XLogP of 9.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate is sourced from PubChem (CID 44669734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).