3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride

C19H37Cl4N11O — CID 11444572

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H34ClN11O.3ClH/c20-14-16(22)29-15(21)13(28-14)17(32)30-19(25)27-7-2-1-4-12-5-10-31(11-6-12)9-3-8-26-18(23)24;;;/h12H,1-11H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,32);3*1H
InChIKeyJMGQVZLLFDJVCP-UHFFFAOYSA-N
MW577.39 g/mol
LogP1.15
Rot. Bonds10

About 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride

3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride (PubChem CID 11444572) has the molecular formula C19H37Cl4N11O and a molecular weight of 577.39 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride
PubChem CID11444572
Molecular FormulaC19H37Cl4N11O
Molecular Weight577.39 g/mol
Exact Mass575.19
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H34ClN11O.3ClH/c20-14-16(22)29-15(21)13(28-14)17(32)30-19(25)27-7-2-1-4-12-5-10-31(11-6-12)9-3-8-26-18(23)24;;;/h12H,1-11H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,32);3*1H
InChIKeyJMGQVZLLFDJVCP-UHFFFAOYSA-N
XLogP1.15
TPSA212.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.39
LogP ≤ 51.15
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride (CID 11444572) is 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride is Cl.Cl.Cl.NC(N)=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride?
The InChIKey is JMGQVZLLFDJVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34ClN11O.3ClH/c20-14-16(22)29-15(21)13(28-14)17(32)30-19(25)27-7-2-1-4-12-5-10-31(11-6-12)9-3-8-26-18(23)24;;;/h12H,1-11H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,32);3*1H.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride?
3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride has a molecular weight of 577.39 g/mol, XLogP of 1.15, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 11444572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).