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

C23H34BrNO11 — CID 146629275

IUPACdimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide
SMILESC#CC[N+](C)(C)CCCC(=O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.[Br-]
InChIInChI=1S/C23H34NO11.BrH/c1-8-11-24(6,7)12-9-10-19(29)35-23-22(33-17(5)28)21(32-16(4)27)20(31-15(3)26)18(34-23)13-30-14(2)25;/h1,18,20-23H,9-13H2,2-7H3;1H/q+1;/p-1/t18-,20-,21+,22-,23?;/m1./s1
InChIKeyUINAKZWQRAWFAD-JOBMGZFASA-M
MW580.43 g/mol
LogP-2.89
Rot. Bonds11

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

dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide (PubChem CID 146629275) has the molecular formula C23H34BrNO11 and a molecular weight of 580.43 g/mol. Its IUPAC name is dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide.

Molecular Properties

Compound Namedimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide
PubChem CID146629275
Molecular FormulaC23H34BrNO11
Molecular Weight580.43 g/mol
Exact Mass579.13
IUPAC Namedimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide
SMILESC#CC[N+](C)(C)CCCC(=O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.[Br-]
InChIInChI=1S/C23H34NO11.BrH/c1-8-11-24(6,7)12-9-10-19(29)35-23-22(33-17(5)28)21(32-16(4)27)20(31-15(3)26)18(34-23)13-30-14(2)25;/h1,18,20-23H,9-13H2,2-7H3;1H/q+1;/p-1/t18-,20-,21+,22-,23?;/m1./s1
InChIKeyUINAKZWQRAWFAD-JOBMGZFASA-M
XLogP-2.89
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.43
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide?
The IUPAC name of dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide (CID 146629275) is dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide.
What is the SMILES notation for dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide?
The canonical SMILES for dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide is C#CC[N+](C)(C)CCCC(=O)OC1O[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-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide?
The InChIKey is UINAKZWQRAWFAD-JOBMGZFASA-M. The full InChI is InChI=1S/C23H34NO11.BrH/c1-8-11-24(6,7)12-9-10-19(29)35-23-22(33-17(5)28)21(32-16(4)27)20(31-15(3)26)18(34-23)13-30-14(2)25;/h1,18,20-23H,9-13H2,2-7H3;1H/q+1;/p-1/t18-,20-,21+,22-,23?;/m1./s1.
What are the key properties of dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide?
dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide has a molecular weight of 580.43 g/mol, XLogP of -2.89, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide is sourced from PubChem (CID 146629275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).