3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride

C19H36Cl4N10O2 — CID 11215332

IUPAC3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(=O)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H33ClN10O2.3ClH/c20-15-17(23)27-16(22)14(26-15)18(32)28-19(24)25-6-2-4-8-30-11-9-29(10-12-30)7-3-1-5-13(21)31;;;/h1-12H2,(H2,21,31)(H4,22,23,27)(H3,24,25,28,32);3*1H
InChIKeyDJQLIBAYZTYCDF-UHFFFAOYSA-N
MW578.38 g/mol
LogP0.66
Rot. Bonds11

About 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride

3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (PubChem CID 11215332) has the molecular formula C19H36Cl4N10O2 and a molecular weight of 578.38 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
PubChem CID11215332
Molecular FormulaC19H36Cl4N10O2
Molecular Weight578.38 g/mol
Exact Mass576.18
IUPAC Name3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(=O)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H33ClN10O2.3ClH/c20-15-17(23)27-16(22)14(26-15)18(32)28-19(24)25-6-2-4-8-30-11-9-29(10-12-30)7-3-1-5-13(21)31;;;/h1-12H2,(H2,21,31)(H4,22,23,27)(H3,24,25,28,32);3*1H
InChIKeyDJQLIBAYZTYCDF-UHFFFAOYSA-N
XLogP0.66
TPSA194.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.38
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride 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-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (CID 11215332) is 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is Cl.Cl.Cl.NC(=O)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The InChIKey is DJQLIBAYZTYCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33ClN10O2.3ClH/c20-15-17(23)27-16(22)14(26-15)18(32)28-19(24)25-6-2-4-8-30-11-9-29(10-12-30)7-3-1-5-13(21)31;;;/h1-12H2,(H2,21,31)(H4,22,23,27)(H3,24,25,28,32);3*1H.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride has a molecular weight of 578.38 g/mol, XLogP of 0.66, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 11215332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).