dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride

C24H38ClNO9 — CID 146629309

IUPACdimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride
SMILESC#CC[N+](C)(C)CC(=O)OC1OC[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.[Cl-]
InChIInChI=1S/C24H38NO9.ClH/c1-7-11-18(26)31-17-16-30-24(34-21(29)15-25(5,6)14-10-4)23(33-20(28)13-9-3)22(17)32-19(27)12-8-2;/h4,17,22-24H,7-9,11-16H2,1-3,5-6H3;1H/q+1;/p-1/t17-,22+,23-,24?;/m1./s1
InChIKeyQPEFSNABJYPUSK-JCHJQSKGSA-M
MW520.02 g/mol
LogP-1.26
Rot. Bonds13

About dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride

dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride (PubChem CID 146629309) has the molecular formula C24H38ClNO9 and a molecular weight of 520.02 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride.

Molecular Properties

Compound Namedimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride
PubChem CID146629309
Molecular FormulaC24H38ClNO9
Molecular Weight520.02 g/mol
Exact Mass519.22
IUPAC Namedimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride
SMILESC#CC[N+](C)(C)CC(=O)OC1OC[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.[Cl-]
InChIInChI=1S/C24H38NO9.ClH/c1-7-11-18(26)31-17-16-30-24(34-21(29)15-25(5,6)14-10-4)23(33-20(28)13-9-3)22(17)32-19(27)12-8-2;/h4,17,22-24H,7-9,11-16H2,1-3,5-6H3;1H/q+1;/p-1/t17-,22+,23-,24?;/m1./s1
InChIKeyQPEFSNABJYPUSK-JCHJQSKGSA-M
XLogP-1.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.02
LogP ≤ 5-1.26
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-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride?
The IUPAC name of dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride (CID 146629309) is dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride.
What is the SMILES notation for dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride?
The canonical SMILES for dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride is C#CC[N+](C)(C)CC(=O)OC1OC[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.[Cl-].
What is the InChIKey of dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride?
The InChIKey is QPEFSNABJYPUSK-JCHJQSKGSA-M. The full InChI is InChI=1S/C24H38NO9.ClH/c1-7-11-18(26)31-17-16-30-24(34-21(29)15-25(5,6)14-10-4)23(33-20(28)13-9-3)22(17)32-19(27)12-8-2;/h4,17,22-24H,7-9,11-16H2,1-3,5-6H3;1H/q+1;/p-1/t17-,22+,23-,24?;/m1./s1.
What are the key properties of dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride?
dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride has a molecular weight of 520.02 g/mol, XLogP of -1.26, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-oxo-2-[(3R,4S,5R)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxyethyl]-prop-2-ynylazanium chloride is sourced from PubChem (CID 146629309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).