3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride

C22H42Cl3N9O2 — CID 11497853

IUPAC3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCN(C)CCCNC(=O)CCCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.Cl.Cl
InChIInChI=1S/C22H40ClN9O2.2ClH/c1-32(2)15-11-14-27-16(33)12-9-7-5-3-4-6-8-10-13-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17;;/h3-15H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34);2*1H
InChIKeyAZUFLKJIHBZVHL-UHFFFAOYSA-N
MW571.00 g/mol
LogP2.76
Rot. Bonds16

About 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride

3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride (PubChem CID 11497853) has the molecular formula C22H42Cl3N9O2 and a molecular weight of 571.00 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
PubChem CID11497853
Molecular FormulaC22H42Cl3N9O2
Molecular Weight571.00 g/mol
Exact Mass569.25
IUPAC Name3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCN(C)CCCNC(=O)CCCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.Cl.Cl
InChIInChI=1S/C22H40ClN9O2.2ClH/c1-32(2)15-11-14-27-16(33)12-9-7-5-3-4-6-8-10-13-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17;;/h3-15H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34);2*1H
InChIKeyAZUFLKJIHBZVHL-UHFFFAOYSA-N
XLogP2.76
TPSA177.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.00
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride (CID 11497853) is 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride is CN(C)CCCNC(=O)CCCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.Cl.Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The InChIKey is AZUFLKJIHBZVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40ClN9O2.2ClH/c1-32(2)15-11-14-27-16(33)12-9-7-5-3-4-6-8-10-13-28-22(26)31-21(34)17-19(24)30-20(25)18(23)29-17;;/h3-15H2,1-2H3,(H,27,33)(H4,24,25,30)(H3,26,28,31,34);2*1H.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride has a molecular weight of 571.00 g/mol, XLogP of 2.76, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[11-[3-(dimethylamino)propylamino]-11-oxoundecyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 11497853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).