3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C18H33ClN12O — CID 11305902

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11305902) has the molecular formula C18H33ClN12O and a molecular weight of 469.00 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 11305902
• Molecular Formula: C18H33ClN12O
• Molecular Weight: 469.00 g/mol
• Exact Mass: 468.26
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: NC(N)=NCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
• InChI: InChI=1S/C18H33ClN12O/c19-13-15(21)28-14(20)12(27-13)16(32)29-18(24)26-4-1-2-6-30-8-10-31(11-9-30)7-3-5-25-17(22)23/h1-11H2,(H4,20,21,28)(H4,22,23,25)(H3,24,26,29,32)
• InChIKey: AWSBHMHIHXZVTG-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 216.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.00
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11305902) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is NC(N)=NCCCN1CCN(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-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is AWSBHMHIHXZVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClN12O/c19-13-15(21)28-14(20)12(27-13)16(32)29-18(24)26-4-1-2-6-30-8-10-31(11-9-30)7-3-5-25-17(22)23/h1-11H2,(H4,20,21,28)(H4,22,23,25)(H3,24,26,29,32).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 469.00 g/mol, XLogP of -1.60, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11305902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).