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

C23H35ClN7O2+ — CID 57403751

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium
SMILESCc1ccc(CCC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C23H34ClN7O2/c1-16-6-8-17(9-7-16)10-11-18(32)27-12-4-5-14-31(2,3)15-13-28-23(33)19-21(25)30-22(26)20(24)29-19/h6-9H,4-5,10-15H2,1-3H3,(H5-,25,26,27,28,30,32,33)/p+1
InChIKeyAKNSNQKFMYZWMA-UHFFFAOYSA-O
MW477.03 g/mol
LogP1.94
Rot. Bonds12

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium (PubChem CID 57403751) has the molecular formula C23H35ClN7O2+ and a molecular weight of 477.03 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium
PubChem CID57403751
Molecular FormulaC23H35ClN7O2+
Molecular Weight477.03 g/mol
Exact Mass476.25
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium
SMILESCc1ccc(CCC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C23H34ClN7O2/c1-16-6-8-17(9-7-16)10-11-18(32)27-12-4-5-14-31(2,3)15-13-28-23(33)19-21(25)30-22(26)20(24)29-19/h6-9H,4-5,10-15H2,1-3H3,(H5-,25,26,27,28,30,32,33)/p+1
InChIKeyAKNSNQKFMYZWMA-UHFFFAOYSA-O
XLogP1.94
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 51.94
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-[3-(4-methylphenyl)propanoylamino]butyl]azanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium (CID 57403751) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium is Cc1ccc(CCC(=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-[3-(4-methylphenyl)propanoylamino]butyl]azanium?
The InChIKey is AKNSNQKFMYZWMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34ClN7O2/c1-16-6-8-17(9-7-16)10-11-18(32)27-12-4-5-14-31(2,3)15-13-28-23(33)19-21(25)30-22(26)20(24)29-19/h6-9H,4-5,10-15H2,1-3H3,(H5-,25,26,27,28,30,32,33)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium has a molecular weight of 477.03 g/mol, XLogP of 1.94, 12 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-[3-(4-methylphenyl)propanoylamino]butyl]azanium is sourced from PubChem (CID 57403751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).