6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

C17H36N2O10 — CID 11743314

About 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol (PubChem CID 11743314) has the molecular formula C17H36N2O10 and a molecular weight of 428.48 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol.

Molecular Properties

• Compound Name: 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
• PubChem CID: 11743314
• Molecular Formula: C17H36N2O10
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.24
• IUPAC Name: 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
• SMILES: CN(C)CCCNCC(O)C(O)C(OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)CO
• InChI: InChI=1S/C17H36N2O10/c1-19(2)5-3-4-18-6-9(22)12(24)16(10(23)7-20)29-17-15(27)14(26)13(25)11(8-21)28-17/h9-18,20-27H,3-8H2,1-2H3/t9?,10?,11-,12?,13+,14+,15-,16?,17?/m1/s1
• InChIKey: ZGEKITZQGTYPEK-ZWEQVRKRSA-N
• XLogP: -5.21
• TPSA: 195.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The IUPAC name of 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol (CID 11743314) is 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol.

What is the SMILES notation for 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The canonical SMILES for 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol is CN(C)CCCNCC(O)C(O)C(OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)CO.

What is the InChIKey of 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The InChIKey is ZGEKITZQGTYPEK-ZWEQVRKRSA-N. The full InChI is InChI=1S/C17H36N2O10/c1-19(2)5-3-4-18-6-9(22)12(24)16(10(23)7-20)29-17-15(27)14(26)13(25)11(8-21)28-17/h9-18,20-27H,3-8H2,1-2H3/t9?,10?,11-,12?,13+,14+,15-,16?,17?/m1/s1.

What are the key properties of 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol has a molecular weight of 428.48 g/mol, XLogP of -5.21, 13 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(dimethylamino)propylamino]-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol is sourced from PubChem (CID 11743314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).