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

C21H31ClN7O2+ — CID 44547546

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium
SMILESCc1ccc(C(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C21H30ClN7O2/c1-14-6-8-15(9-7-14)20(30)25-10-4-5-12-29(2,3)13-11-26-21(31)16-18(23)28-19(24)17(22)27-16/h6-9H,4-5,10-13H2,1-3H3,(H5-,23,24,25,26,28,30,31)/p+1
InChIKeyMPFXTFRQLUBPKI-UHFFFAOYSA-O
MW448.98 g/mol
LogP1.62
Rot. Bonds10

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium (PubChem CID 44547546) has the molecular formula C21H31ClN7O2+ and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium
PubChem CID44547546
Molecular FormulaC21H31ClN7O2+
Molecular Weight448.98 g/mol
Exact Mass448.22
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium
SMILESCc1ccc(C(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C21H30ClN7O2/c1-14-6-8-15(9-7-14)20(30)25-10-4-5-12-29(2,3)13-11-26-21(31)16-18(23)28-19(24)17(22)27-16/h6-9H,4-5,10-13H2,1-3H3,(H5-,23,24,25,26,28,30,31)/p+1
InChIKeyMPFXTFRQLUBPKI-UHFFFAOYSA-O
XLogP1.62
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium (CID 44547546) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium is Cc1ccc(C(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium?
The InChIKey is MPFXTFRQLUBPKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30ClN7O2/c1-14-6-8-15(9-7-14)20(30)25-10-4-5-12-29(2,3)13-11-26-21(31)16-18(23)28-19(24)17(22)27-16/h6-9H,4-5,10-13H2,1-3H3,(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-[4-[(4-methylbenzoyl)amino]butyl]azanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium has a molecular weight of 448.98 g/mol, XLogP of 1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium is sourced from PubChem (CID 44547546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).