3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride

C20H38Cl3N9O — CID 159356412

About 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride

3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride (PubChem CID 159356412) has the molecular formula C20H38Cl3N9O and a molecular weight of 526.95 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
• PubChem CID: 159356412
• Molecular Formula: C20H38Cl3N9O
• Molecular Weight: 526.95 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
• SMILES: C/C(N)=N\CCCCCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.Cl.Cl
• InChI: InChI=1S/C20H36ClN9O.2ClH/c1-14(22)26-12-10-8-6-4-2-3-5-7-9-11-13-27-20(25)30-19(31)15-17(23)29-18(24)16(21)28-15;;/h2-13H2,1H3,(H2,22,26)(H4,23,24,29)(H3,25,27,30,31);2*1H
• InChIKey: BNMJXZGHGNJVBG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 183.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride?

The IUPAC name of 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride (CID 159356412) is 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride.

What is the SMILES notation for 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride?

The canonical SMILES for 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride is C/C(N)=N\CCCCCCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.Cl.Cl.

What is the InChIKey of 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride?

The InChIKey is BNMJXZGHGNJVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36ClN9O.2ClH/c1-14(22)26-12-10-8-6-4-2-3-5-7-9-11-13-27-20(25)30-19(31)15-17(23)29-18(24)16(21)28-15;;/h2-13H2,1H3,(H2,22,26)(H4,23,24,29)(H3,25,27,30,31);2*1H.

What are the key properties of 3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride?

3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride has a molecular weight of 526.95 g/mol, XLogP of 3.46, 14 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'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 159356412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).