(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline

C30H28ClN2+ — CID 171517560

IUPAC(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline
SMILESCN1C=C/C(=C/C=C2\CCCC(/C=C/c3cc[n+](C)c4ccccc34)=C2Cl)c2ccccc21
InChIInChI=1S/C30H28ClN2/c1-32-20-18-22(26-10-3-5-12-28(26)32)14-16-24-8-7-9-25(30(24)31)17-15-23-19-21-33(2)29-13-6-4-11-27(23)29/h3-6,10-21H,7-9H2,1-2H3/q+1
InChIKeyVDDBPMGAVBSQSO-UHFFFAOYSA-N
MW452.02 g/mol
LogP7.33
Rot. Bonds3

About (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline

(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline (PubChem CID 171517560) has the molecular formula C30H28ClN2+ and a molecular weight of 452.02 g/mol. Its IUPAC name is (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline.

Molecular Properties

Compound Name(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline
PubChem CID171517560
Molecular FormulaC30H28ClN2+
Molecular Weight452.02 g/mol
Exact Mass451.19
IUPAC Name(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline
SMILESCN1C=C/C(=C/C=C2\CCCC(/C=C/c3cc[n+](C)c4ccccc34)=C2Cl)c2ccccc21
InChIInChI=1S/C30H28ClN2/c1-32-20-18-22(26-10-3-5-12-28(26)32)14-16-24-8-7-9-25(30(24)31)17-15-23-19-21-33(2)29-13-6-4-11-27(23)29/h3-6,10-21H,7-9H2,1-2H3/q+1
InChIKeyVDDBPMGAVBSQSO-UHFFFAOYSA-N
XLogP7.33
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide
CID 44669393
(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate
CID 159192362
4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
CID 173497507
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
CID 20641135
(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
1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline
CID 76574862
4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59171305
(4E)-1-ethyl-4-[(2E)-2-[3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline bromide
CID 44669586
[1-methyl-4-[3-(1-methylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium-3-yl]methanol
CID 174145762
1-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium
CID 58709226
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline?
The IUPAC name of (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline (CID 171517560) is (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline.
What is the SMILES notation for (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline?
The canonical SMILES for (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline is CN1C=C/C(=C/C=C2\CCCC(/C=C/c3cc[n+](C)c4ccccc34)=C2Cl)c2ccccc21.
What is the InChIKey of (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline?
The InChIKey is VDDBPMGAVBSQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN2/c1-32-20-18-22(26-10-3-5-12-28(26)32)14-16-24-8-7-9-25(30(24)31)17-15-23-19-21-33(2)29-13-6-4-11-27(23)29/h3-6,10-21H,7-9H2,1-2H3/q+1.
What are the key properties of (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline?
(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline has a molecular weight of 452.02 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline is sourced from PubChem (CID 171517560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).