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

C20H40Cl4N12O — CID 11238817

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NCCCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C20H37ClN12O.3ClH/c21-15-17(23)30-16(22)14(29-15)18(34)31-20(26)28-7-3-5-9-33-12-10-32(11-13-33)8-4-1-2-6-27-19(24)25;;;/h1-13H2,(H4,22,23,30)(H4,24,25,27)(H3,26,28,31,34);3*1H
InChIKeyJYCKTICXCRJBIC-UHFFFAOYSA-N
MW606.44 g/mol
LogP0.45
Rot. Bonds12

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride (PubChem CID 11238817) has the molecular formula C20H40Cl4N12O and a molecular weight of 606.44 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride
PubChem CID11238817
Molecular FormulaC20H40Cl4N12O
Molecular Weight606.44 g/mol
Exact Mass604.22
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NCCCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C20H37ClN12O.3ClH/c21-15-17(23)30-16(22)14(29-15)18(34)31-20(26)28-7-3-5-9-33-12-10-32(11-13-33)8-4-1-2-6-27-19(24)25;;;/h1-13H2,(H4,22,23,30)(H4,24,25,27)(H3,26,28,31,34);3*1H
InChIKeyJYCKTICXCRJBIC-UHFFFAOYSA-N
XLogP0.45
TPSA216.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.44
LogP ≤ 50.45
H-Bond Donors ≤ 56
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-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride (CID 11238817) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride is Cl.Cl.Cl.NC(N)=NCCCCCN1CCN(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-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride?
The InChIKey is JYCKTICXCRJBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClN12O.3ClH/c21-15-17(23)30-16(22)14(29-15)18(34)31-20(26)28-7-3-5-9-33-12-10-32(11-13-33)8-4-1-2-6-27-19(24)25;;;/h1-13H2,(H4,22,23,30)(H4,24,25,27)(H3,26,28,31,34);3*1H.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride?
3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride has a molecular weight of 606.44 g/mol, XLogP of 0.45, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 11238817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).