[(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium

C31H36N3+ — CID 44669203

IUPAC[(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium
SMILESCN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=[N+](C)c2ccccc2)cc1
InChIInChI=1S/C31H36N3/c1-32(2)28-18-14-24(15-19-28)22-26-10-9-11-27(23-25-16-20-29(21-17-25)33(3)4)31(26)34(5)30-12-7-6-8-13-30/h6-8,12-23H,9-11H2,1-5H3/q+1
InChIKeyXAWOPLYWDQDUGP-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.88
Rot. Bonds5

About [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium

[(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium (PubChem CID 44669203) has the molecular formula C31H36N3+ and a molecular weight of 450.65 g/mol. Its IUPAC name is [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium.

Molecular Properties

Compound Name[(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium
PubChem CID44669203
Molecular FormulaC31H36N3+
Molecular Weight450.65 g/mol
Exact Mass450.29
IUPAC Name[(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium
SMILESCN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=[N+](C)c2ccccc2)cc1
InChIInChI=1S/C31H36N3/c1-32(2)28-18-14-24(15-19-28)22-26-10-9-11-27(23-25-16-20-29(21-17-25)33(3)4)31(26)34(5)30-12-7-6-8-13-30/h6-8,12-23H,9-11H2,1-5H3/q+1
InChIKeyXAWOPLYWDQDUGP-UHFFFAOYSA-N
XLogP6.88
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.88
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': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 2313555
4-[(E)-3,4-dihydro-2H-phenazin-1-ylidenemethyl]-N,N-dimethylaniline
CID 58659824
4-[(Z)-2,3-dihydroinden-1-ylidenemethyl]-N,N-dimethylaniline
CID 6508665
2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 3808078
2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
CID 174752961
4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline
CID 87593039
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate
CID 12545837
(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 59595350
[(E)-[(2E)-2-[(2E)-2-benzylidenecyclopentylidene]cyclopentylidene]methyl]benzene
CID 102353604
4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate
CID 87592367
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium?
The IUPAC name of [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium (CID 44669203) is [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium.
What is the SMILES notation for [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium?
The canonical SMILES for [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium is CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=[N+](C)c2ccccc2)cc1.
What is the InChIKey of [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium?
The InChIKey is XAWOPLYWDQDUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N3/c1-32(2)28-18-14-24(15-19-28)22-26-10-9-11-27(23-25-16-20-29(21-17-25)33(3)4)31(26)34(5)30-12-7-6-8-13-30/h6-8,12-23H,9-11H2,1-5H3/q+1.
What are the key properties of [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium?
[(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium has a molecular weight of 450.65 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium is sourced from PubChem (CID 44669203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).