3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C30H49ClN8O7 — CID 71502878

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 71502878) has the molecular formula C30H49ClN8O7 and a molecular weight of 669.22 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 71502878
• Molecular Formula: C30H49ClN8O7
• Molecular Weight: 669.22 g/mol
• Exact Mass: 668.34
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCCCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C30H49ClN8O7/c1-2-3-4-7-14-39(17-21(41)24(43)25(44)22(42)18-40)15-16-46-20-11-9-19(10-12-20)8-5-6-13-35-30(34)38-29(45)23-27(32)37-28(33)26(31)36-23/h9-12,21-22,24-25,40-44H,2-8,13-18H2,1H3,(H4,32,33,37)(H3,34,35,38,45)/t21-,22-,24+,25+/m0/s1
• InChIKey: HBZAZSCNDMDWEU-ZCAIMPEWSA-N
• XLogP: 0.06
• TPSA: 258.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.22
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	9
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 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 71502878) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCCCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.

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

The InChIKey is HBZAZSCNDMDWEU-ZCAIMPEWSA-N. The full InChI is InChI=1S/C30H49ClN8O7/c1-2-3-4-7-14-39(17-21(41)24(43)25(44)22(42)18-40)15-16-46-20-11-9-19(10-12-20)8-5-6-13-35-30(34)38-29(45)23-27(32)37-28(33)26(31)36-23/h9-12,21-22,24-25,40-44H,2-8,13-18H2,1H3,(H4,32,33,37)(H3,34,35,38,45)/t21-,22-,24+,25+/m0/s1.

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 669.22 g/mol, XLogP of 0.06, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 71502878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).