3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride

C13H25Cl3N10O3 — CID 11540165

IUPAC3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC(N)=NCCOCCOCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C13H23ClN10O3.2ClH/c14-8-10(16)23-9(15)7(22-8)11(25)24-13(19)21-2-4-27-6-5-26-3-1-20-12(17)18;;/h1-6H2,(H4,15,16,23)(H4,17,18,20)(H3,19,21,24,25);2*1H
InChIKeyFUNNAYQAKLWZIT-UHFFFAOYSA-N
MW475.77 g/mol
LogP-1.51
Rot. Bonds10

About 3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride

3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride (PubChem CID 11540165) has the molecular formula C13H25Cl3N10O3 and a molecular weight of 475.77 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
PubChem CID11540165
Molecular FormulaC13H25Cl3N10O3
Molecular Weight475.77 g/mol
Exact Mass474.12
IUPAC Name3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC(N)=NCCOCCOCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C13H23ClN10O3.2ClH/c14-8-10(16)23-9(15)7(22-8)11(25)24-13(19)21-2-4-27-6-5-26-3-1-20-12(17)18;;/h1-6H2,(H4,15,16,23)(H4,17,18,20)(H3,19,21,24,25);2*1H
InChIKeyFUNNAYQAKLWZIT-UHFFFAOYSA-N
XLogP-1.51
TPSA228.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.77
LogP ≤ 5-1.51
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'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride (CID 11540165) is 3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride is Cl.Cl.NC(N)=NCCOCCOCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The InChIKey is FUNNAYQAKLWZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN10O3.2ClH/c14-8-10(16)23-9(15)7(22-8)11(25)24-13(19)21-2-4-27-6-5-26-3-1-20-12(17)18;;/h1-6H2,(H4,15,16,23)(H4,17,18,20)(H3,19,21,24,25);2*1H.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride has a molecular weight of 475.77 g/mol, XLogP of -1.51, 10 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'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 11540165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).