(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride

C12H29ClN2O6 — CID 174637476

About (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride

(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride (PubChem CID 174637476) has the molecular formula C12H29ClN2O6 and a molecular weight of 332.83 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride.

Molecular Properties

• Compound Name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride
• PubChem CID: 174637476
• Molecular Formula: C12H29ClN2O6
• Molecular Weight: 332.83 g/mol
• Exact Mass: 332.17
• IUPAC Name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride
• SMILES: C[N+](C)(C)CCCO.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.[Cl-]
• InChI: InChI=1S/C6H13NO5.C6H16NO.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;1-7(2,3)5-4-6-8;/h2-6,8-11H,1,7H2;8H,4-6H2,1-3H3;1H/q;+1;/p-1/t2-,3-,4-,5-,6?;;/m1../s1
• InChIKey: SRCQGAYBHKVCIO-QOJDFBNTSA-M
• XLogP: -6.18
• TPSA: 136.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.83
LogP ≤ 5	-6.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride?

The IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride (CID 174637476) is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride.

What is the SMILES notation for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride?

The canonical SMILES for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride is C[N+](C)(C)CCCO.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.[Cl-].

What is the InChIKey of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride?

The InChIKey is SRCQGAYBHKVCIO-QOJDFBNTSA-M. The full InChI is InChI=1S/C6H13NO5.C6H16NO.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;1-7(2,3)5-4-6-8;/h2-6,8-11H,1,7H2;8H,4-6H2,1-3H3;1H/q;+1;/p-1/t2-,3-,4-,5-,6?;;/m1../s1.

What are the key properties of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride?

(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride has a molecular weight of 332.83 g/mol, XLogP of -6.18, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;3-hydroxypropyl(trimethyl)azanium;chloride is sourced from PubChem (CID 174637476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).