3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide

C12H21ClN8O — CID 59714739

IUPAC3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C12H21ClN8O/c13-8-10(16)20-9(15)7(19-8)11(22)21-12(17)18-6-4-2-1-3-5-14/h1-6,14H2,(H4,15,16,20)(H3,17,18,21,22)
InChIKeyISRNNLUCMPMEMG-UHFFFAOYSA-N
MW328.81 g/mol
LogP-0.14
Rot. Bonds7

About 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59714739) has the molecular formula C12H21ClN8O and a molecular weight of 328.81 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59714739
Molecular FormulaC12H21ClN8O
Molecular Weight328.81 g/mol
Exact Mass328.15
IUPAC Name3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C12H21ClN8O/c13-8-10(16)20-9(15)7(19-8)11(22)21-12(17)18-6-4-2-1-3-5-14/h1-6,14H2,(H4,15,16,20)(H3,17,18,21,22)
InChIKeyISRNNLUCMPMEMG-UHFFFAOYSA-N
XLogP-0.14
TPSA171.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59714739) is 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide is NCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is ISRNNLUCMPMEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN8O/c13-8-10(16)20-9(15)7(19-8)11(22)21-12(17)18-6-4-2-1-3-5-14/h1-6,14H2,(H4,15,16,20)(H3,17,18,21,22).
What are the key properties of 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 328.81 g/mol, XLogP of -0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59714739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).