2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium

C31H34N3O+ — CID 20660068

IUPAC2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium
SMILESCN(C)c1ccc(C2=CC(=c3ccc(=CC=[N+](C)C)cc3)C=C(c3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C31H34N3O/c1-32(2)20-19-23-7-9-24(10-8-23)27-21-30(25-11-15-28(16-12-25)33(3)4)35-31(22-27)26-13-17-29(18-14-26)34(5)6/h7-22H,1-6H3/q+1
InChIKeyIWELSMNPRVOEOJ-UHFFFAOYSA-N
MW464.63 g/mol
LogP4.21
Rot. Bonds5

About 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium

2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium (PubChem CID 20660068) has the molecular formula C31H34N3O+ and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium.

Molecular Properties

Compound Name2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium
PubChem CID20660068
Molecular FormulaC31H34N3O+
Molecular Weight464.63 g/mol
Exact Mass464.27
IUPAC Name2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium
SMILESCN(C)c1ccc(C2=CC(=c3ccc(=CC=[N+](C)C)cc3)C=C(c3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C31H34N3O/c1-32(2)20-19-23-7-9-24(10-8-23)27-21-30(25-11-15-28(16-12-25)33(3)4)35-31(22-27)26-13-17-29(18-14-26)34(5)6/h7-22H,1-6H3/q+1
InChIKeyIWELSMNPRVOEOJ-UHFFFAOYSA-N
XLogP4.21
TPSA18.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)
CID 54349576
[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 13350773
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-ethylphenyl)furan-2-one
CID 2301109
4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
CID 139203180
4-(4-chlorophenyl)-N,N-dimethylaniline
CID 2757476
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;methylsulfinylmethane
CID 157316165
[4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3092824
[[chloro-[4-(dimethylamino)phenyl]methylidene]amino]methylidene-dimethylazanium perchlorate
CID 13010147
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-(4-triethoxysilylphenyl)furan-2-one
CID 160604779
4-chloro-6-[4-(dimethylamino)phenyl]pyrimidin-5-amine
CID 87840159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium?
The IUPAC name of 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium (CID 20660068) is 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium.
What is the SMILES notation for 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium?
The canonical SMILES for 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium is CN(C)c1ccc(C2=CC(=c3ccc(=CC=[N+](C)C)cc3)C=C(c3ccc(N(C)C)cc3)O2)cc1.
What is the InChIKey of 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium?
The InChIKey is IWELSMNPRVOEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N3O/c1-32(2)20-19-23-7-9-24(10-8-23)27-21-30(25-11-15-28(16-12-25)33(3)4)35-31(22-27)26-13-17-29(18-14-26)34(5)6/h7-22H,1-6H3/q+1.
What are the key properties of 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium?
2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium has a molecular weight of 464.63 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-bis[4-(dimethylamino)phenyl]pyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene-dimethylazanium is sourced from PubChem (CID 20660068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).