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

C20H37ClN12O — CID 11238818

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11238818) has the molecular formula C20H37ClN12O and a molecular weight of 497.05 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 11238818
• Molecular Formula: C20H37ClN12O
• Molecular Weight: 497.05 g/mol
• Exact Mass: 496.29
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: NC(N)=NCCCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
• InChI: InChI=1S/C20H37ClN12O/c21-15-17(23)30-16(22)14(29-15)18(34)31-20(26)28-7-3-5-9-33-12-10-32(11-13-33)8-4-1-2-6-27-19(24)25/h1-13H2,(H4,22,23,30)(H4,24,25,27)(H3,26,28,31,34)
• InChIKey: BPLDPODCHOGNOP-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 216.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.05
LogP ≤ 5	-0.82
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-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11238818) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is NC(N)=NCCCCCN1CCN(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-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is BPLDPODCHOGNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClN12O/c21-15-17(23)30-16(22)14(29-15)18(34)31-20(26)28-7-3-5-9-33-12-10-32(11-13-33)8-4-1-2-6-27-19(24)25/h1-13H2,(H4,22,23,30)(H4,24,25,27)(H3,26,28,31,34).

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 497.05 g/mol, XLogP of -0.82, 12 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-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11238818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).