[(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane

C28H45N6O2+ — CID 143565674

IUPAC[(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane
SMILESCC.CCOC(=O)/C(=N\N(C)c1ccc(Nc2ccc(N(CC)CC)cc2)cc1)[NH+](C)/C=C\N(C)C
InChIInChI=1S/C26H38N6O2.C2H6/c1-8-32(9-2)24-17-13-22(14-18-24)27-21-11-15-23(16-12-21)31(7)28-25(26(33)34-10-3)30(6)20-19-29(4)5;1-2/h11-20,27H,8-10H2,1-7H3;1-2H3/p+1/b20-19-,28-25+;
InChIKeyCJICSNMVXZTJRD-JIGDJUGMSA-O
MW497.71 g/mol
LogP4.16
Rot. Bonds10

About [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane

[(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane (PubChem CID 143565674) has the molecular formula C28H45N6O2+ and a molecular weight of 497.71 g/mol. Its IUPAC name is [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane.

Molecular Properties

Compound Name[(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane
PubChem CID143565674
Molecular FormulaC28H45N6O2+
Molecular Weight497.71 g/mol
Exact Mass497.36
IUPAC Name[(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane
SMILESCC.CCOC(=O)/C(=N\N(C)c1ccc(Nc2ccc(N(CC)CC)cc2)cc1)[NH+](C)/C=C\N(C)C
InChIInChI=1S/C26H38N6O2.C2H6/c1-8-32(9-2)24-17-13-22(14-18-24)27-21-11-15-23(16-12-21)31(7)28-25(26(33)34-10-3)30(6)20-19-29(4)5;1-2/h11-20,27H,8-10H2,1-7H3;1-2H3/p+1/b20-19-,28-25+;
InChIKeyCJICSNMVXZTJRD-JIGDJUGMSA-O
XLogP4.16
TPSA64.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-[(E)-1-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propan-2-ylideneamino]benzene-1,4-diamine
CID 143565773
ethyl N-[(E)-[4-(diethylamino)phenyl]methylideneamino]carbamate
CID 6861626
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297
ethyl 2-[methyl(phenyl)hydrazinylidene]propanoate
CID 72730658
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859
ethyl (2Z)-2-[(4-aminophenyl)-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate
CID 143565604
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
3-amino-N-[4-(diethylamino)phenyl]-4-methylbenzamide
CID 28723656
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
2-[4-(diethylamino)anilino]-N-[4-(diethylamino)phenyl]acetamide
CID 109010373
N-[4-(diethylamino)phenyl]-2-(propylamino)acetamide
CID 60648364

Frequently Asked Questions

What is the IUPAC name of [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane?
The IUPAC name of [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane (CID 143565674) is [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane.
What is the SMILES notation for [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane?
The canonical SMILES for [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane is CC.CCOC(=O)/C(=N\N(C)c1ccc(Nc2ccc(N(CC)CC)cc2)cc1)[NH+](C)/C=C\N(C)C.
What is the InChIKey of [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane?
The InChIKey is CJICSNMVXZTJRD-JIGDJUGMSA-O. The full InChI is InChI=1S/C26H38N6O2.C2H6/c1-8-32(9-2)24-17-13-22(14-18-24)27-21-11-15-23(16-12-21)31(7)28-25(26(33)34-10-3)30(6)20-19-29(4)5;1-2/h11-20,27H,8-10H2,1-7H3;1-2H3/p+1/b20-19-,28-25+;.
What are the key properties of [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane?
[(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane has a molecular weight of 497.71 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N-[4-[4-(diethylamino)anilino]-N-methylanilino]-C-ethoxycarbonylcarbonimidoyl]-[(Z)-2-(dimethylamino)ethenyl]-methylazanium;ethane is sourced from PubChem (CID 143565674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).