3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride

C26H43Cl3N8O8 — CID 87372585

About 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride

3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride (PubChem CID 87372585) has the molecular formula C26H43Cl3N8O8 and a molecular weight of 702.04 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
• PubChem CID: 87372585
• Molecular Formula: C26H43Cl3N8O8
• Molecular Weight: 702.04 g/mol
• Exact Mass: 700.23
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
• SMILES: Cl.Cl.N/C(=N\CCCCc1ccc(OCCN(C[C@@H](O)[C@@H](O)CO)C[C@@H](O)[C@@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C26H41ClN8O8.2ClH/c27-22-24(29)33-23(28)21(32-22)25(42)34-26(30)31-8-2-1-3-15-4-6-16(7-5-15)43-10-9-35(11-17(38)19(40)13-36)12-18(39)20(41)14-37;;/h4-7,17-20,36-41H,1-3,8-14H2,(H4,28,29,33)(H3,30,31,34,42);2*1H/t17-,18-,19+,20+;;/m1../s1
• InChIKey: MJJKJZHBSDOXKP-LRYKGSQRSA-N
• XLogP: -1.69
• TPSA: 279.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.04
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride (CID 87372585) is 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride is Cl.Cl.N/C(=N\CCCCc1ccc(OCCN(C[C@@H](O)[C@@H](O)CO)C[C@@H](O)[C@@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride?

The InChIKey is MJJKJZHBSDOXKP-LRYKGSQRSA-N. The full InChI is InChI=1S/C26H41ClN8O8.2ClH/c27-22-24(29)33-23(28)21(32-22)25(42)34-26(30)31-8-2-1-3-15-4-6-16(7-5-15)43-10-9-35(11-17(38)19(40)13-36)12-18(39)20(41)14-37;;/h4-7,17-20,36-41H,1-3,8-14H2,(H4,28,29,33)(H3,30,31,34,42);2*1H/t17-,18-,19+,20+;;/m1../s1.

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride?

3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride has a molecular weight of 702.04 g/mol, XLogP of -1.69, 18 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 87372585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).