3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C19H35ClN12O — CID 143031399

About 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 143031399) has the molecular formula C19H35ClN12O and a molecular weight of 483.03 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 143031399
• Molecular Formula: C19H35ClN12O
• Molecular Weight: 483.03 g/mol
• Exact Mass: 482.27
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/N=C(\N)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
• InChI: InChI=1S/C19H35ClN12O/c20-15-17(23)28-16(22)14(27-15)18(33)29-19(24)26-6-2-4-8-32-11-9-31(10-12-32)7-3-1-5-13(21)30-25/h1-12,25H2,(H2,21,30)(H4,22,23,28)(H3,24,26,29,33)
• InChIKey: ZIGFUAXVRYBCTI-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 216.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.03
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 143031399) is 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/N=C(\N)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is ZIGFUAXVRYBCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35ClN12O/c20-15-17(23)28-16(22)14(27-15)18(33)29-19(24)26-6-2-4-8-32-11-9-31(10-12-32)7-3-1-5-13(21)30-25/h1-12,25H2,(H2,21,30)(H4,22,23,28)(H3,24,26,29,33).

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 483.03 g/mol, XLogP of -0.86, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 143031399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).