dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium

C27H44NO9+ — CID 146629287

IUPACdimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCCC(=O)OC1O[C@@H](C)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C27H44NO9/c1-8-13-20(29)34-24-19(5)33-27(37-23(32)16-12-18-28(6,7)17-11-4)26(36-22(31)15-10-3)25(24)35-21(30)14-9-2/h4,19,24-27H,8-10,12-18H2,1-3,5-7H3/q+1/t19-,24-,25+,26+,27?/m0/s1
InChIKeyXEIGBBCGQLIIHZ-GTXNEOLRSA-N
MW526.65 g/mol
LogP2.90
Rot. Bonds15

About dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium

dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium (PubChem CID 146629287) has the molecular formula C27H44NO9+ and a molecular weight of 526.65 g/mol. Its IUPAC name is dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium.

Molecular Properties

Compound Namedimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium
PubChem CID146629287
Molecular FormulaC27H44NO9+
Molecular Weight526.65 g/mol
Exact Mass526.30
IUPAC Namedimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCCC(=O)OC1O[C@@H](C)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C27H44NO9/c1-8-13-20(29)34-24-19(5)33-27(37-23(32)16-12-18-28(6,7)17-11-4)26(36-22(31)15-10-3)25(24)35-21(30)14-9-2/h4,19,24-27H,8-10,12-18H2,1-3,5-7H3/q+1/t19-,24-,25+,26+,27?/m0/s1
InChIKeyXEIGBBCGQLIIHZ-GTXNEOLRSA-N
XLogP2.90
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The IUPAC name of dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium (CID 146629287) is dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium.
What is the SMILES notation for dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The canonical SMILES for dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium is C#CC[N+](C)(C)CCCC(=O)OC1O[C@@H](C)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The InChIKey is XEIGBBCGQLIIHZ-GTXNEOLRSA-N. The full InChI is InChI=1S/C27H44NO9/c1-8-13-20(29)34-24-19(5)33-27(37-23(32)16-12-18-28(6,7)17-11-4)26(36-22(31)15-10-3)25(24)35-21(30)14-9-2/h4,19,24-27H,8-10,12-18H2,1-3,5-7H3/q+1/t19-,24-,25+,26+,27?/m0/s1.
What are the key properties of dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium?
dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium has a molecular weight of 526.65 g/mol, XLogP of 2.90, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium is sourced from PubChem (CID 146629287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).