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

C19H38Cl4N10O — CID 11319022

IUPAC3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H35ClN10O.3ClH/c20-15-17(23)27-16(22)14(26-15)18(31)28-19(24)25-7-3-5-9-30-12-10-29(11-13-30)8-4-1-2-6-21;;;/h1-13,21H2,(H4,22,23,27)(H3,24,25,28,31);3*1H
InChIKeyOMTIJZFVLQMDFE-UHFFFAOYSA-N
MW564.39 g/mol
LogP1.13
Rot. Bonds11

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

3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (PubChem CID 11319022) has the molecular formula C19H38Cl4N10O and a molecular weight of 564.39 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
PubChem CID11319022
Molecular FormulaC19H38Cl4N10O
Molecular Weight564.39 g/mol
Exact Mass562.20
IUPAC Name3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H35ClN10O.3ClH/c20-15-17(23)27-16(22)14(26-15)18(31)28-19(24)25-7-3-5-9-30-12-10-29(11-13-30)8-4-1-2-6-21;;;/h1-13,21H2,(H4,22,23,27)(H3,24,25,28,31);3*1H
InChIKeyOMTIJZFVLQMDFE-UHFFFAOYSA-N
XLogP1.13
TPSA177.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.39
LogP ≤ 51.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (CID 11319022) is 3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is Cl.Cl.Cl.NCCCCCN1CCN(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-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The InChIKey is OMTIJZFVLQMDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35ClN10O.3ClH/c20-15-17(23)27-16(22)14(26-15)18(31)28-19(24)25-7-3-5-9-30-12-10-29(11-13-30)8-4-1-2-6-21;;;/h1-13,21H2,(H4,22,23,27)(H3,24,25,28,31);3*1H.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride has a molecular weight of 564.39 g/mol, XLogP of 1.13, 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-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 11319022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).