[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C39H53ClN3+ — CID 59879138

IUPAC[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/C(Cl)=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C39H53ClN3/c1-7-9-11-13-29-43(30-14-12-10-8-2)38-23-16-32(17-24-38)15-22-35(40)31-39(33-18-25-36(26-19-33)41(3)4)34-20-27-37(28-21-34)42(5)6/h15-28,31H,7-14,29-30H2,1-6H3/q+1
InChIKeyOWLSZZNPYFSYJT-UHFFFAOYSA-N
MW599.33 g/mol
LogP10.15
Rot. Bonds16

About [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 59879138) has the molecular formula C39H53ClN3+ and a molecular weight of 599.33 g/mol. Its IUPAC name is [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID59879138
Molecular FormulaC39H53ClN3+
Molecular Weight599.33 g/mol
Exact Mass598.39
IUPAC Name[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/C(Cl)=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C39H53ClN3/c1-7-9-11-13-29-43(30-14-12-10-8-2)38-23-16-32(17-24-38)15-22-35(40)31-39(33-18-25-36(26-19-33)41(3)4)34-20-27-37(28-21-34)42(5)6/h15-28,31H,7-14,29-30H2,1-6H3/q+1
InChIKeyOWLSZZNPYFSYJT-UHFFFAOYSA-N
XLogP10.15
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.33
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2E,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952634
[4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 15400348
[4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 90365732
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20709076
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
[4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952644

Frequently Asked Questions

What is the IUPAC name of [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 59879138) is [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CCCCCCN(CCCCCC)c1ccc(/C=C/C(Cl)=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is OWLSZZNPYFSYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53ClN3/c1-7-9-11-13-29-43(30-14-12-10-8-2)38-23-16-32(17-24-38)15-22-35(40)31-39(33-18-25-36(26-19-33)41(3)4)34-20-27-37(28-21-34)42(5)6/h15-28,31H,7-14,29-30H2,1-6H3/q+1.
What are the key properties of [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 599.33 g/mol, XLogP of 10.15, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 59879138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).