2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium

C12H23ClN7O3S+ — CID 87366097

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium
SMILESCC(NS(C)(=O)=O)[N+](C)(C)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C12H22ClN7O3S/c1-7(19-24(4,22)23)20(2,3)6-5-16-12(21)8-10(14)18-11(15)9(13)17-8/h7,19H,5-6H2,1-4H3,(H4-,14,15,16,18,21)/p+1
InChIKeyWJSKWVKXFUBBDJ-UHFFFAOYSA-O
MW380.88 g/mol
LogP-1.00
Rot. Bonds7

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium (PubChem CID 87366097) has the molecular formula C12H23ClN7O3S+ and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium
PubChem CID87366097
Molecular FormulaC12H23ClN7O3S+
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium
SMILESCC(NS(C)(=O)=O)[N+](C)(C)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C12H22ClN7O3S/c1-7(19-24(4,22)23)20(2,3)6-5-16-12(21)8-10(14)18-11(15)9(13)17-8/h7,19H,5-6H2,1-4H3,(H4-,14,15,16,18,21)/p+1
InChIKeyWJSKWVKXFUBBDJ-UHFFFAOYSA-O
XLogP-1.00
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium (CID 87366097) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium is CC(NS(C)(=O)=O)[N+](C)(C)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium?
The InChIKey is WJSKWVKXFUBBDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22ClN7O3S/c1-7(19-24(4,22)23)20(2,3)6-5-16-12(21)8-10(14)18-11(15)9(13)17-8/h7,19H,5-6H2,1-4H3,(H4-,14,15,16,18,21)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium has a molecular weight of 380.88 g/mol, XLogP of -1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium is sourced from PubChem (CID 87366097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).