3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide

C29H57N5O13 — CID 175638073

About 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide

3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide (PubChem CID 175638073) has the molecular formula C29H57N5O13 and a molecular weight of 683.80 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide
• PubChem CID: 175638073
• Molecular Formula: C29H57N5O13
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.40
• IUPAC Name: 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide
• SMILES: CCCCNC(=O)c1cnnn1CCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
• InChI: InChI=1S/C29H57N5O13/c1-2-3-6-30-29(43)22-19-31-32-34(22)8-12-45-14-16-47-18-17-46-15-13-44-11-7-33(20-25(39)27(41)23(37)4-9-35)21-26(40)28(42)24(38)5-10-36/h19,23-28,35-42H,2-18,20-21H2,1H3,(H,30,43)
• InChIKey: YNIRDFTYUSMWLA-UHFFFAOYSA-N
• XLogP: -3.89
• TPSA: 261.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide?

The IUPAC name of 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide (CID 175638073) is 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide is CCCCNC(=O)c1cnnn1CCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide?

The InChIKey is YNIRDFTYUSMWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N5O13/c1-2-3-6-30-29(43)22-19-31-32-34(22)8-12-45-14-16-47-18-17-46-15-13-44-11-7-33(20-25(39)27(41)23(37)4-9-35)21-26(40)28(42)24(38)5-10-36/h19,23-28,35-42H,2-18,20-21H2,1H3,(H,30,43).

What are the key properties of 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide?

3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide has a molecular weight of 683.80 g/mol, XLogP of -3.89, 31 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-butyltriazole-4-carboxamide is sourced from PubChem (CID 175638073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).