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

C27H44BrNO9 — CID 146629286

IUPACdimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide
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.[Br-]
InChIInChI=1S/C27H44NO9.BrH/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;1H/q+1;/p-1/t19-,24-,25+,26+,27?;/m0./s1
InChIKeyGQTDTHCMFNQZMQ-SZCXJXRNSA-M
MW606.55 g/mol
LogP-0.10
Rot. Bonds15

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

dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide (PubChem CID 146629286) has the molecular formula C27H44BrNO9 and a molecular weight of 606.55 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 bromide.

Molecular Properties

Compound Namedimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide
PubChem CID146629286
Molecular FormulaC27H44BrNO9
Molecular Weight606.55 g/mol
Exact Mass605.22
IUPAC Namedimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide
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.[Br-]
InChIInChI=1S/C27H44NO9.BrH/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;1H/q+1;/p-1/t19-,24-,25+,26+,27?;/m0./s1
InChIKeyGQTDTHCMFNQZMQ-SZCXJXRNSA-M
XLogP-0.10
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.55
LogP ≤ 5-0.10
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 bromide?
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 bromide (CID 146629286) is dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide.
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 bromide?
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 bromide 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.[Br-].
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 bromide?
The InChIKey is GQTDTHCMFNQZMQ-SZCXJXRNSA-M. The full InChI is InChI=1S/C27H44NO9.BrH/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;1H/q+1;/p-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 bromide?
dimethyl-[4-oxo-4-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybutyl]-prop-2-ynylazanium bromide has a molecular weight of 606.55 g/mol, XLogP of -0.10, 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 bromide is sourced from PubChem (CID 146629286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).