2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine

C20H30ClN7O3S — CID 123219944

IUPAC2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine
SMILESCc1ccc(N(CCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)S(=O)[O-])cc1
InChIInChI=1S/C20H30ClN7O3S/c1-14-6-8-15(9-7-14)27(32(30)31)11-4-5-12-28(2,3)13-10-24-20(29)16-18(22)26-19(23)17(21)25-16/h6-9H,4-5,10-13H2,1-3H3,(H5-,22,23,24,26,29,30,31)
InChIKeyYRTRATZBWOEQSW-UHFFFAOYSA-N
MW484.03 g/mol
LogP1.49
Rot. Bonds11

About 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine

2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine (PubChem CID 123219944) has the molecular formula C20H30ClN7O3S and a molecular weight of 484.03 g/mol. Its IUPAC name is 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine.

Molecular Properties

Compound Name2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine
PubChem CID123219944
Molecular FormulaC20H30ClN7O3S
Molecular Weight484.03 g/mol
Exact Mass483.18
IUPAC Name2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine
SMILESCc1ccc(N(CCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)S(=O)[O-])cc1
InChIInChI=1S/C20H30ClN7O3S/c1-14-6-8-15(9-7-14)27(32(30)31)11-4-5-12-28(2,3)13-10-24-20(29)16-18(22)26-19(23)17(21)25-16/h6-9H,4-5,10-13H2,1-3H3,(H5-,22,23,24,26,29,30,31)
InChIKeyYRTRATZBWOEQSW-UHFFFAOYSA-N
XLogP1.49
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 86656641
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769
2-[(4-chlorobenzoyl)amino]ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 57391556
2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium
CID 143907715
[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398835
(4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide
CID 44547404
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium
CID 58398790
2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
CID 44548667
3,5-diamino-6-chloro-N-[4-(dimethylamino)butyl]pyrazine-2-carboxamide
CID 57393343
2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398849
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
CID 58398767
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium
CID 87366097

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine?
The IUPAC name of 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine (CID 123219944) is 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine.
What is the SMILES notation for 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine?
The canonical SMILES for 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine is Cc1ccc(N(CCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)S(=O)[O-])cc1.
What is the InChIKey of 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine?
The InChIKey is YRTRATZBWOEQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN7O3S/c1-14-6-8-15(9-7-14)27(32(30)31)11-4-5-12-28(2,3)13-10-24-20(29)16-18(22)26-19(23)17(21)25-16/h6-9H,4-5,10-13H2,1-3H3,(H5-,22,23,24,26,29,30,31).
What are the key properties of 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine?
2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine has a molecular weight of 484.03 g/mol, XLogP of 1.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine is sourced from PubChem (CID 123219944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).