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

C25H38ClN6O4+ — CID 58398767

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
SMILESCOc1ccc(CC(=O)CCCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1OC
InChIInChI=1S/C25H37ClN6O4/c1-32(2,14-12-29-25(34)21-23(27)31-24(28)22(26)30-21)13-8-6-5-7-9-18(33)15-17-10-11-19(35-3)20(16-17)36-4/h10-11,16H,5-9,12-15H2,1-4H3,(H4-,27,28,29,31,34)/p+1
InChIKeySNYYNTTZNCKEMV-UHFFFAOYSA-O
MW522.07 g/mol
LogP2.88
Rot. Bonds15

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium (PubChem CID 58398767) has the molecular formula C25H38ClN6O4+ and a molecular weight of 522.07 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
PubChem CID58398767
Molecular FormulaC25H38ClN6O4+
Molecular Weight522.07 g/mol
Exact Mass521.26
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
SMILESCOc1ccc(CC(=O)CCCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1OC
InChIInChI=1S/C25H37ClN6O4/c1-32(2,14-12-29-25(34)21-23(27)31-24(28)22(26)30-21)13-8-6-5-7-9-18(33)15-17-10-11-19(35-3)20(16-17)36-4/h10-11,16H,5-9,12-15H2,1-4H3,(H4-,27,28,29,31,34)/p+1
InChIKeySNYYNTTZNCKEMV-UHFFFAOYSA-O
XLogP2.88
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium
CID 58398790
[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
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
CID 44548665
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
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]acetamide
CID 108575203
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium
CID 58398848
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one
CID 58144365

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium (CID 58398767) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium is COc1ccc(CC(=O)CCCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1OC.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium?
The InChIKey is SNYYNTTZNCKEMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H37ClN6O4/c1-32(2,14-12-29-25(34)21-23(27)31-24(28)22(26)30-21)13-8-6-5-7-9-18(33)15-17-10-11-19(35-3)20(16-17)36-4/h10-11,16H,5-9,12-15H2,1-4H3,(H4-,27,28,29,31,34)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium has a molecular weight of 522.07 g/mol, XLogP of 2.88, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium is sourced from PubChem (CID 58398767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).