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'}

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Related Compounds

2-[(4-chlorobenzoyl)amino]ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 57391556
[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398835
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769
(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
2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine
CID 123219944
2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398849
2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
CID 44548667
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
3,5-diamino-6-chloro-N-[4-(dimethylamino)butyl]pyrazine-2-carboxamide
CID 57393343
2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium
CID 143907715

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).