4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate

C29H39N5O4S — CID 87673229

IUPAC4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate
SMILESCCN(CC)c1ccc(C(=NN=Cc2cc[n+](C)cc2)c2ccc(N(CC)CC)cc2)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C28H36N5.CH4O4S/c1-6-32(7-2)26-14-10-24(11-15-26)28(30-29-22-23-18-20-31(5)21-19-23)25-12-16-27(17-13-25)33(8-3)9-4;1-5-6(2,3)4/h10-22H,6-9H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyITIJNEOYRDKZBS-UHFFFAOYSA-M
MW553.73 g/mol
LogP4.17
Rot. Bonds11

About 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate

4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate (PubChem CID 87673229) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate.

Molecular Properties

Compound Name4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate
PubChem CID87673229
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC Name4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate
SMILESCCN(CC)c1ccc(C(=NN=Cc2cc[n+](C)cc2)c2ccc(N(CC)CC)cc2)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C28H36N5.CH4O4S/c1-6-32(7-2)26-14-10-24(11-15-26)28(30-29-22-23-18-20-31(5)21-19-23)25-12-16-27(17-13-25)33(8-3)9-4;1-5-6(2,3)4/h10-22H,6-9H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyITIJNEOYRDKZBS-UHFFFAOYSA-M
XLogP4.17
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate
CID 173112369
2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide
CID 87673373
4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide
CID 87580529
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-methoxybenzamide
CID 5372104
N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate
CID 160823006
N-[2-[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6286698
2-[[4-[[4-(diethylamino)phenyl]methylideneamino]benzoyl]amino]acetic acid
CID 7207787
N-[2-[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 6382859
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76595556

Frequently Asked Questions

What is the IUPAC name of 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate?
The IUPAC name of 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate (CID 87673229) is 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate.
What is the SMILES notation for 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate?
The canonical SMILES for 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate is CCN(CC)c1ccc(C(=NN=Cc2cc[n+](C)cc2)c2ccc(N(CC)CC)cc2)cc1.COS(=O)(=O)[O-].
What is the InChIKey of 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate?
The InChIKey is ITIJNEOYRDKZBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36N5.CH4O4S/c1-6-32(7-2)26-14-10-24(11-15-26)28(30-29-22-23-18-20-31(5)21-19-23)25-12-16-27(17-13-25)33(8-3)9-4;1-5-6(2,3)4/h10-22H,6-9H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate?
4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate has a molecular weight of 553.73 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate is sourced from PubChem (CID 87673229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).