3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C19H28ClN11O — CID 90988050

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 90988050) has the molecular formula C19H28ClN11O and a molecular weight of 461.96 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 90988050
• Molecular Formula: C19H28ClN11O
• Molecular Weight: 461.96 g/mol
• Exact Mass: 461.22
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCN(N=C(N)N)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
• InChI: InChI=1S/C19H28ClN11O/c1-2-31(30-18(23)24)12-8-6-11(7-9-12)5-3-4-10-26-19(25)29-17(32)13-15(21)28-16(22)14(20)27-13/h6-9H,2-5,10H2,1H3,(H4,21,22,28)(H4,23,24,30)(H3,25,26,29,32)
• InChIKey: HRSQVZSFMVTVIH-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 212.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.96
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 90988050) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCN(N=C(N)N)c1ccc(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-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is HRSQVZSFMVTVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN11O/c1-2-31(30-18(23)24)12-8-6-11(7-9-12)5-3-4-10-26-19(25)29-17(32)13-15(21)28-16(22)14(20)27-13/h6-9H,2-5,10H2,1H3,(H4,21,22,28)(H4,23,24,30)(H3,25,26,29,32).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 461.96 g/mol, XLogP of 0.38, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 90988050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).