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

C18H25ClN7O2+ — CID 58398769

IUPAC2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H24ClN7O2/c1-26(2,10-8-22-17(27)12-6-4-3-5-7-12)11-9-23-18(28)13-15(20)25-16(21)14(19)24-13/h3-7H,8-11H2,1-2H3,(H5-,20,21,22,23,25,27,28)/p+1
InChIKeyYMEANOILMASFLY-UHFFFAOYSA-O
MW406.90 g/mol
LogP0.53
Rot. Bonds8

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

2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (PubChem CID 58398769) has the molecular formula C18H25ClN7O2+ and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
PubChem CID58398769
Molecular FormulaC18H25ClN7O2+
Molecular Weight406.90 g/mol
Exact Mass406.18
IUPAC Name2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H24ClN7O2/c1-26(2,10-8-22-17(27)12-6-4-3-5-7-12)11-9-23-18(28)13-15(20)25-16(21)14(19)24-13/h3-7H,8-11H2,1-2H3,(H5-,20,21,22,23,25,27,28)/p+1
InChIKeyYMEANOILMASFLY-UHFFFAOYSA-O
XLogP0.53
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398849
4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 86656641
[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398835
(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-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium
CID 143907715
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
2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine
CID 123219944
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium
CID 87366097
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
CID 58398767

Frequently Asked Questions

What is the IUPAC name of 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The IUPAC name of 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (CID 58398769) is 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is C[N+](C)(CCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The InChIKey is YMEANOILMASFLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24ClN7O2/c1-26(2,10-8-22-17(27)12-6-4-3-5-7-12)11-9-23-18(28)13-15(20)25-16(21)14(19)24-13/h3-7H,8-11H2,1-2H3,(H5-,20,21,22,23,25,27,28)/p+1.
What are the key properties of 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium has a molecular weight of 406.90 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 58398769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).