(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate

C39H39ClN2O3S — CID 56845169

IUPAC(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
SMILESCCN1C=C/C(=C/C=C2/CCCC(/C=C/c3cc[n+](CC)c4ccccc34)=C2Cl)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H32ClN2.C7H8O3S/c1-3-34-22-20-24(28-12-5-7-14-30(28)34)16-18-26-10-9-11-27(32(26)33)19-17-25-21-23-35(4-2)31-15-8-6-13-29(25)31;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12-23H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMORXQUFMNNVQTF-UHFFFAOYSA-M
MW651.27 g/mol
LogP9.10
Rot. Bonds6

About (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate

(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate (PubChem CID 56845169) has the molecular formula C39H39ClN2O3S and a molecular weight of 651.27 g/mol. Its IUPAC name is (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
PubChem CID56845169
Molecular FormulaC39H39ClN2O3S
Molecular Weight651.27 g/mol
Exact Mass650.24
IUPAC Name(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
SMILESCCN1C=C/C(=C/C=C2/CCCC(/C=C/c3cc[n+](CC)c4ccccc34)=C2Cl)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H32ClN2.C7H8O3S/c1-3-34-22-20-24(28-12-5-7-14-30(28)34)16-18-26-10-9-11-27(32(26)33)19-17-25-21-23-35(4-2)31-15-8-6-13-29(25)31;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12-23H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMORXQUFMNNVQTF-UHFFFAOYSA-M
XLogP9.10
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.27
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate?
The IUPAC name of (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate (CID 56845169) is (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate.
What is the SMILES notation for (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate?
The canonical SMILES for (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate is CCN1C=C/C(=C/C=C2/CCCC(/C=C/c3cc[n+](CC)c4ccccc34)=C2Cl)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate?
The InChIKey is MORXQUFMNNVQTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32ClN2.C7H8O3S/c1-3-34-22-20-24(28-12-5-7-14-30(28)34)16-18-26-10-9-11-27(32(26)33)19-17-25-21-23-35(4-2)31-15-8-6-13-29(25)31;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12-23H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate?
(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate has a molecular weight of 651.27 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate is sourced from PubChem (CID 56845169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).