N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide

C29H30N5O3S+ — CID 10416531

IUPACN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide
SMILESCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1
InChIInChI=1S/C29H29N5O3S/c1-2-25-19-23(21-9-5-3-6-10-21)20-27(22-11-7-4-8-12-22)34(25)18-17-28(35)32-24-13-15-26(16-14-24)38(36,37)33-29(30)31/h3-16,19-20H,2,17-18H2,1H3,(H4-,30,31,32,33,35)/p+1
InChIKeyDRKDFYPZUCAFNK-UHFFFAOYSA-O
MW528.66 g/mol
LogP3.86
Rot. Bonds9

About N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide

N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide (PubChem CID 10416531) has the molecular formula C29H30N5O3S+ and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide
PubChem CID10416531
Molecular FormulaC29H30N5O3S+
Molecular Weight528.66 g/mol
Exact Mass528.21
IUPAC NameN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide
SMILESCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1
InChIInChI=1S/C29H29N5O3S/c1-2-25-19-23(21-9-5-3-6-10-21)20-27(22-11-7-4-8-12-22)34(25)18-17-28(35)32-24-13-15-26(16-14-24)38(36,37)33-29(30)31/h3-16,19-20H,2,17-18H2,1H3,(H4-,30,31,32,33,35)/p+1
InChIKeyDRKDFYPZUCAFNK-UHFFFAOYSA-O
XLogP3.86
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide
CID 10793799
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 10649727
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate
CID 10649726
N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide
CID 10768223
2-chloro-N-[4-(diaminomethylideneamino)sulfonylphenyl]acetamide
CID 2847090
2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
CID 10650956
2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
CID 10838457
3-amino-N-(4-phenylphenyl)propanamide;hydrochloride
CID 44769625
4-phenylsulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 12954886
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
CID 3657877
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 10580195
4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
CID 54867875

Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide (CID 10416531) is N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide is CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1.
What is the InChIKey of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide?
The InChIKey is DRKDFYPZUCAFNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N5O3S/c1-2-25-19-23(21-9-5-3-6-10-21)20-27(22-11-7-4-8-12-22)34(25)18-17-28(35)32-24-13-15-26(16-14-24)38(36,37)33-29(30)31/h3-16,19-20H,2,17-18H2,1H3,(H4-,30,31,32,33,35)/p+1.
What are the key properties of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide?
N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide has a molecular weight of 528.66 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 10416531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).