3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C34H48ClN7O8 — CID 118148732

About 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 118148732) has the molecular formula C34H48ClN7O8 and a molecular weight of 718.25 g/mol. Its IUPAC name is 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 118148732
• Molecular Formula: C34H48ClN7O8
• Molecular Weight: 718.25 g/mol
• Exact Mass: 717.33
• IUPAC Name: 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCOc3ccccc3)CC(O)C(O)C(O)C(O)CO)cc2)nc1Cl
• InChI: InChI=1S/C34H48ClN7O8/c1-22-31(35)40-28(32(36)39-22)33(48)41-34(37)38-15-6-5-8-23-11-13-25(14-12-23)50-19-17-42(16-7-18-49-24-9-3-2-4-10-24)20-26(44)29(46)30(47)27(45)21-43/h2-4,9-14,26-27,29-30,43-47H,5-8,15-21H2,1H3,(H2,36,39)(H3,37,38,41,48)
• InChIKey: XYSONWJVLBMWBL-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.25
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 118148732) is 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCOc3ccccc3)CC(O)C(O)C(O)C(O)CO)cc2)nc1Cl.

What is the InChIKey of 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is XYSONWJVLBMWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN7O8/c1-22-31(35)40-28(32(36)39-22)33(48)41-34(37)38-15-6-5-8-23-11-13-25(14-12-23)50-19-17-42(16-7-18-49-24-9-3-2-4-10-24)20-26(44)29(46)30(47)27(45)21-43/h2-4,9-14,26-27,29-30,43-47H,5-8,15-21H2,1H3,(H2,36,39)(H3,37,38,41,48).

What are the key properties of 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 718.25 g/mol, XLogP of 0.67, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118148732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).