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

C22H32ClN6O3+ — CID 58398790

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium
SMILESCOc1ccc(CC(=O)CCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C22H31ClN6O3/c1-29(2,13-11-26-22(31)18-20(24)28-21(25)19(23)27-18)12-5-4-6-16(30)14-15-7-9-17(32-3)10-8-15/h7-10H,4-6,11-14H2,1-3H3,(H4-,24,25,26,28,31)/p+1
InChIKeyQWEADGQFHIYBNB-UHFFFAOYSA-O
MW463.99 g/mol
LogP2.09
Rot. Bonds12

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium (PubChem CID 58398790) has the molecular formula C22H32ClN6O3+ and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium
PubChem CID58398790
Molecular FormulaC22H32ClN6O3+
Molecular Weight463.99 g/mol
Exact Mass463.22
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium
SMILESCOc1ccc(CC(=O)CCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C22H31ClN6O3/c1-29(2,13-11-26-22(31)18-20(24)28-21(25)19(23)27-18)12-5-4-6-16(30)14-15-7-9-17(32-3)10-8-15/h7-10H,4-6,11-14H2,1-3H3,(H4-,24,25,26,28,31)/p+1
InChIKeyQWEADGQFHIYBNB-UHFFFAOYSA-O
XLogP2.09
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398835
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
CID 58398767
4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 86656641
2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
CID 44548667
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
CID 44548665
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769
2-[(4-chlorobenzoyl)amino]ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 57391556
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate
CID 86656653
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium
CID 88860191
(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]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 137440340
2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398849

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium (CID 58398790) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium is COc1ccc(CC(=O)CCCC[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-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium?
The InChIKey is QWEADGQFHIYBNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31ClN6O3/c1-29(2,13-11-26-22(31)18-20(24)28-21(25)19(23)27-18)12-5-4-6-16(30)14-15-7-9-17(32-3)10-8-15/h7-10H,4-6,11-14H2,1-3H3,(H4-,24,25,26,28,31)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium has a molecular weight of 463.99 g/mol, XLogP of 2.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium is sourced from PubChem (CID 58398790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).