3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

C21H44N2O14 — CID 171850510

About 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (PubChem CID 171850510) has the molecular formula C21H44N2O14 and a molecular weight of 548.58 g/mol. Its IUPAC name is 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
• PubChem CID: 171850510
• Molecular Formula: C21H44N2O14
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.28
• IUPAC Name: 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
• SMILES: NCCOCCOCCOCCC(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C21H44N2O14/c22-2-4-36-6-8-37-7-5-35-3-1-17(30)23(9-13(26)18(31)20(33)15(28)11-24)10-14(27)19(32)21(34)16(29)12-25/h13-16,18-21,24-29,31-34H,1-12,22H2/t13-,14-,15+,16+,18+,19+,20+,21+/m0/s1
• InChIKey: UXGONAFFKHPVBQ-GECHXAPTSA-N
• XLogP: -6.91
• TPSA: 276.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	-6.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?

The IUPAC name of 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (CID 171850510) is 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.

What is the SMILES notation for 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?

The canonical SMILES for 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is NCCOCCOCCOCCC(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?

The InChIKey is UXGONAFFKHPVBQ-GECHXAPTSA-N. The full InChI is InChI=1S/C21H44N2O14/c22-2-4-36-6-8-37-7-5-35-3-1-17(30)23(9-13(26)18(31)20(33)15(28)11-24)10-14(27)19(32)21(34)16(29)12-25/h13-16,18-21,24-29,31-34H,1-12,22H2/t13-,14-,15+,16+,18+,19+,20+,21+/m0/s1.

What are the key properties of 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?

3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide has a molecular weight of 548.58 g/mol, XLogP of -6.91, 23 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N,N-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is sourced from PubChem (CID 171850510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).