3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide

C14H24ClN7O — CID 11625053

IUPAC3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide
SMILESCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C14H24ClN7O/c1-2-3-4-5-6-7-8-19-14(18)22-13(23)9-11(16)21-12(17)10(15)20-9/h2-8H2,1H3,(H4,16,17,21)(H3,18,19,22,23)
InChIKeyZIBDDPVFESXKTC-UHFFFAOYSA-N
MW341.85 g/mol
LogP1.70
Rot. Bonds8

About 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide (PubChem CID 11625053) has the molecular formula C14H24ClN7O and a molecular weight of 341.85 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide
PubChem CID11625053
Molecular FormulaC14H24ClN7O
Molecular Weight341.85 g/mol
Exact Mass341.17
IUPAC Name3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide
SMILESCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C14H24ClN7O/c1-2-3-4-5-6-7-8-19-14(18)22-13(23)9-11(16)21-12(17)10(15)20-9/h2-8H2,1H3,(H4,16,17,21)(H3,18,19,22,23)
InChIKeyZIBDDPVFESXKTC-UHFFFAOYSA-N
XLogP1.70
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'-octylcarbamimidoyl)pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide (CID 11625053) is 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide is CCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide?
The InChIKey is ZIBDDPVFESXKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN7O/c1-2-3-4-5-6-7-8-19-14(18)22-13(23)9-11(16)21-12(17)10(15)20-9/h2-8H2,1H3,(H4,16,17,21)(H3,18,19,22,23).
What are the key properties of 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide has a molecular weight of 341.85 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide is sourced from PubChem (CID 11625053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).