[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium

C23H33Cl2N6O2+ — CID 58398835

IUPAC[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCCCC(=O)Cc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C23H32Cl2N6O2/c1-31(2,14-12-28-23(33)19-21(26)30-22(27)20(25)29-19)13-6-4-3-5-7-18(32)15-16-8-10-17(24)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H4-,26,27,28,30,33)/p+1
InChIKeyBLYYVMIPEZBYIK-UHFFFAOYSA-O
MW496.46 g/mol
LogP3.52
Rot. Bonds13

About [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium

[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (PubChem CID 58398835) has the molecular formula C23H33Cl2N6O2+ and a molecular weight of 496.46 g/mol. Its IUPAC name is [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
PubChem CID58398835
Molecular FormulaC23H33Cl2N6O2+
Molecular Weight496.46 g/mol
Exact Mass495.20
IUPAC Name[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCCCC(=O)Cc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C23H32Cl2N6O2/c1-31(2,14-12-28-23(33)19-21(26)30-22(27)20(25)29-19)13-6-4-3-5-7-18(32)15-16-8-10-17(24)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H4-,26,27,28,30,33)/p+1
InChIKeyBLYYVMIPEZBYIK-UHFFFAOYSA-O
XLogP3.52
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.52
H-Bond Donors ≤ 53
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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium
CID 58398790
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
CID 58398767
2-[(4-chlorobenzoyl)amino]ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 57391556
4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 86656641
(4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide
CID 44547404
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769
2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
CID 44548667
2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398849
2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine
CID 123219944
7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium
CID 143907715
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
CID 44548665

Frequently Asked Questions

What is the IUPAC name of [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The IUPAC name of [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (CID 58398835) is [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is C[N+](C)(CCCCCCC(=O)Cc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The InChIKey is BLYYVMIPEZBYIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32Cl2N6O2/c1-31(2,14-12-28-23(33)19-21(26)30-22(27)20(25)29-19)13-6-4-3-5-7-18(32)15-16-8-10-17(24)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H4-,26,27,28,30,33)/p+1.
What are the key properties of [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium has a molecular weight of 496.46 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 58398835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).