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

C23H36BrNO10 — CID 146629299

IUPACdimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide
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.[Br-]
InChIInChI=1S/C23H36NO10.BrH/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;1H/q+1;/p-1/t19-,20-,21+,22-,23?;/m1./s1
InChIKeyLFJXVBFSIYOSAM-UVFUZWBFSA-M
MW566.44 g/mol
LogP-2.42
Rot. Bonds12

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

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide (PubChem CID 146629299) has the molecular formula C23H36BrNO10 and a molecular weight of 566.44 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 bromide.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide
PubChem CID146629299
Molecular FormulaC23H36BrNO10
Molecular Weight566.44 g/mol
Exact Mass565.15
IUPAC Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide
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.[Br-]
InChIInChI=1S/C23H36NO10.BrH/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;1H/q+1;/p-1/t19-,20-,21+,22-,23?;/m1./s1
InChIKeyLFJXVBFSIYOSAM-UVFUZWBFSA-M
XLogP-2.42
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.44
LogP ≤ 5-2.42
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 bromide?
The IUPAC name of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide (CID 146629299) is dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide.
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 bromide?
The canonical SMILES for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide 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.[Br-].
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 bromide?
The InChIKey is LFJXVBFSIYOSAM-UVFUZWBFSA-M. The full InChI is InChI=1S/C23H36NO10.BrH/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;1H/q+1;/p-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 bromide?
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide has a molecular weight of 566.44 g/mol, XLogP of -2.42, 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 bromide is sourced from PubChem (CID 146629299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).