acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium

C23H34NO13+ — CID 163530311

About acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium

acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium (PubChem CID 163530311) has the molecular formula C23H34NO13+ and a molecular weight of 532.52 g/mol. Its IUPAC name is acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium.

Molecular Properties

• Compound Name: acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium
• PubChem CID: 163530311
• Molecular Formula: C23H34NO13+
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.20
• IUPAC Name: acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium
• SMILES: C#CC[N+](C)(C)CC(=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)O
• InChI: InChI=1S/C21H30NO11.C2H4O2/c1-8-9-22(6,7)10-17(27)33-21-20(31-15(5)26)19(30-14(4)25)18(29-13(3)24)16(32-21)11-28-12(2)23;1-2(3)4/h1,16,18-21H,9-11H2,2-7H3;1H3,(H,3,4)/q+1;/t16-,18-,19+,20-,21+;/m1./s1
• InChIKey: QQJVZGOZQPRHCP-ICVQRMELSA-N
• XLogP: -0.59
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium?

The IUPAC name of acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium (CID 163530311) is acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium.

What is the SMILES notation for acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium?

The canonical SMILES for acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium is C#CC[N+](C)(C)CC(=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)O.

What is the InChIKey of acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium?

The InChIKey is QQJVZGOZQPRHCP-ICVQRMELSA-N. The full InChI is InChI=1S/C21H30NO11.C2H4O2/c1-8-9-22(6,7)10-17(27)33-21-20(31-15(5)26)19(30-14(4)25)18(29-13(3)24)16(32-21)11-28-12(2)23;1-2(3)4/h1,16,18-21H,9-11H2,2-7H3;1H3,(H,3,4)/q+1;/t16-,18-,19+,20-,21+;/m1./s1.

What are the key properties of acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium?

acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium has a molecular weight of 532.52 g/mol, XLogP of -0.59, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium is sourced from PubChem (CID 163530311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).