dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium

C23H36NO10+ — CID 146629300

IUPACdimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium
SMILESC#CC[N+](C)(C)CCCCOC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H36NO10/c1-8-11-24(6,7)12-9-10-13-29-23-22(33-18(5)28)21(32-17(4)27)20(31-16(3)26)19(34-23)14-30-15(2)25/h1,19-23H,9-14H2,2-7H3/q+1/t19-,20-,21+,22-,23?/m1/s1
InChIKeyMFHAIUYUQVJSRY-HZQGQDIUSA-N
MW486.54 g/mol
LogP0.58
Rot. Bonds12

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

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium (PubChem CID 146629300) has the molecular formula C23H36NO10+ and a molecular weight of 486.54 g/mol. Its IUPAC name is dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium
PubChem CID146629300
Molecular FormulaC23H36NO10+
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium
SMILESC#CC[N+](C)(C)CCCCOC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H36NO10/c1-8-11-24(6,7)12-9-10-13-29-23-22(33-18(5)28)21(32-17(4)27)20(31-16(3)26)19(34-23)14-30-15(2)25/h1,19-23H,9-14H2,2-7H3/q+1/t19-,20-,21+,22-,23?/m1/s1
InChIKeyMFHAIUYUQVJSRY-HZQGQDIUSA-N
XLogP0.58
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium?
The IUPAC name of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium (CID 146629300) is dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium.
What is the SMILES notation for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium?
The canonical SMILES for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium is C#CC[N+](C)(C)CCCCOC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium?
The InChIKey is MFHAIUYUQVJSRY-HZQGQDIUSA-N. The full InChI is InChI=1S/C23H36NO10/c1-8-11-24(6,7)12-9-10-13-29-23-22(33-18(5)28)21(32-17(4)27)20(31-16(3)26)19(34-23)14-30-15(2)25/h1,19-23H,9-14H2,2-7H3/q+1/t19-,20-,21+,22-,23?/m1/s1.
What are the key properties of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium?
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium has a molecular weight of 486.54 g/mol, XLogP of 0.58, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium is sourced from PubChem (CID 146629300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).