3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid

C20H30ClN7O7S — CID 11548455

About 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid

3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid (PubChem CID 11548455) has the molecular formula C20H30ClN7O7S and a molecular weight of 548.02 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid
• PubChem CID: 11548455
• Molecular Formula: C20H30ClN7O7S
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.16
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.N/C(=N\CCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C19H26ClN7O4.CH4O3S/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28;1-5(2,3)4/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30);1H3,(H,2,3,4)
• InChIKey: ZYOATBKPEFZNGP-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 249.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid (CID 11548455) is 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.N/C(=N\CCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid?

The InChIKey is ZYOATBKPEFZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O4.CH4O3S/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28;1-5(2,3)4/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30);1H3,(H,2,3,4).

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

3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid has a molecular weight of 548.02 g/mol, XLogP of -0.40, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11548455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).