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

C13H25ClN7O+ — CID 86656641

IUPAC4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCN)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C13H24ClN7O/c1-21(2,7-4-3-5-15)8-6-18-13(22)9-11(16)20-12(17)10(14)19-9/h3-8,15H2,1-2H3,(H4-,16,17,18,20,22)/p+1
InChIKeyOBGUMMAQLZSJPI-UHFFFAOYSA-O
MW330.84 g/mol
LogP-0.16
Rot. Bonds8

About 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium

4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (PubChem CID 86656641) has the molecular formula C13H25ClN7O+ and a molecular weight of 330.84 g/mol. Its IUPAC name is 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
PubChem CID86656641
Molecular FormulaC13H25ClN7O+
Molecular Weight330.84 g/mol
Exact Mass330.18
IUPAC Name4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCN)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C13H24ClN7O/c1-21(2,7-4-3-5-15)8-6-18-13(22)9-11(16)20-12(17)10(14)19-9/h3-8,15H2,1-2H3,(H4-,16,17,18,20,22)/p+1
InChIKeyOBGUMMAQLZSJPI-UHFFFAOYSA-O
XLogP-0.16
TPSA132.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 5-0.16
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'}

Analyze 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The IUPAC name of 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (CID 86656641) is 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is C[N+](C)(CCCCN)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The InChIKey is OBGUMMAQLZSJPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24ClN7O/c1-21(2,7-4-3-5-15)8-6-18-13(22)9-11(16)20-12(17)10(14)19-9/h3-8,15H2,1-2H3,(H4-,16,17,18,20,22)/p+1.
What are the key properties of 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium has a molecular weight of 330.84 g/mol, XLogP of -0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 86656641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).