2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium

C21H31ClN7O4S+ — CID 58398845

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium
SMILESC[N+](C)(CCNC(=O)CCc1ccc(S(C)(=O)=O)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H30ClN7O4S/c1-29(2,13-11-26-21(31)17-19(23)28-20(24)18(22)27-17)12-10-25-16(30)9-6-14-4-7-15(8-5-14)34(3,32)33/h4-5,7-8H,6,9-13H2,1-3H3,(H5-,23,24,25,26,28,30,31)/p+1
InChIKeyPBDOMGOFPBKAMO-UHFFFAOYSA-O
MW513.04 g/mol
LogP0.25
Rot. Bonds11

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium (PubChem CID 58398845) has the molecular formula C21H31ClN7O4S+ and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium
PubChem CID58398845
Molecular FormulaC21H31ClN7O4S+
Molecular Weight513.04 g/mol
Exact Mass512.18
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium
SMILESC[N+](C)(CCNC(=O)CCc1ccc(S(C)(=O)=O)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H30ClN7O4S/c1-29(2,13-11-26-21(31)17-19(23)28-20(24)18(22)27-17)12-10-25-16(30)9-6-14-4-7-15(8-5-14)34(3,32)33/h4-5,7-8H,6,9-13H2,1-3H3,(H5-,23,24,25,26,28,30,31)/p+1
InChIKeyPBDOMGOFPBKAMO-UHFFFAOYSA-O
XLogP0.25
TPSA170.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[Amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzenesulfonic acid
CID 44413623
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide
CID 57398531
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide
CID 57402001
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide
CID 57403748
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide
CID 57403750
3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
CID 57394422
3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 57394423
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride
CID 57401406
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide
CID 57401407
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium
CID 44547545
4-Benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 44547548
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium;bromide
CID 50923311

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium (CID 58398845) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium is C[N+](C)(CCNC(=O)CCc1ccc(S(C)(=O)=O)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium?
The InChIKey is PBDOMGOFPBKAMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30ClN7O4S/c1-29(2,13-11-26-21(31)17-19(23)28-20(24)18(22)27-17)12-10-25-16(30)9-6-14-4-7-15(8-5-14)34(3,32)33/h4-5,7-8H,6,9-13H2,1-3H3,(H5-,23,24,25,26,28,30,31)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium has a molecular weight of 513.04 g/mol, XLogP of 0.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[2-[3-(4-methylsulfonylphenyl)propanoylamino]ethyl]azanium is sourced from PubChem (CID 58398845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).