chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium

C19H31ClNO10+ — CID 146629317

About chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium

chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium (PubChem CID 146629317) has the molecular formula C19H31ClNO10+ and a molecular weight of 468.91 g/mol. Its IUPAC name is chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium.

Molecular Properties

• Compound Name: chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
• PubChem CID: 146629317
• Molecular Formula: C19H31ClNO10+
• Molecular Weight: 468.91 g/mol
• Exact Mass: 468.16
• IUPAC Name: chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
• SMILES: CC(=O)OC[C@@H]1O[C@H](OCC[N+](C)(C)CCl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H31ClNO10/c1-11(22)27-9-15-16(28-12(2)23)17(29-13(3)24)18(30-14(4)25)19(31-15)26-8-7-21(5,6)10-20/h15-19H,7-10H2,1-6H3/q+1/t15-,16-,17+,18-,19-/m0/s1
• InChIKey: DTFYLTHLEGONOO-OYSTVDSJSA-N
• XLogP: 0.36
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.91
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium?

The IUPAC name of chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium (CID 146629317) is chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium.

What is the SMILES notation for chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium?

The canonical SMILES for chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium is CC(=O)OC[C@@H]1O[C@H](OCC[N+](C)(C)CCl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium?

The InChIKey is DTFYLTHLEGONOO-OYSTVDSJSA-N. The full InChI is InChI=1S/C19H31ClNO10/c1-11(22)27-9-15-16(28-12(2)23)17(29-13(3)24)18(30-14(4)25)19(31-15)26-8-7-21(5,6)10-20/h15-19H,7-10H2,1-6H3/q+1/t15-,16-,17+,18-,19-/m0/s1.

What are the key properties of chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium?

chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium has a molecular weight of 468.91 g/mol, XLogP of 0.36, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium is sourced from PubChem (CID 146629317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).