dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium

C20H30NO9+ — CID 146629291

IUPACdimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCCC(=O)OC1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H30NO9/c1-7-10-21(5,6)11-8-9-17(25)30-20-19(29-15(4)24)18(28-14(3)23)16(12-26-20)27-13(2)22/h1,16,18-20H,8-12H2,2-6H3/q+1/t16-,18+,19-,20?/m1/s1
InChIKeyYIXWLWNLQRCLJW-BVXPGSOGSA-N
MW428.46 g/mol
LogP0.17
Rot. Bonds9

About dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium

dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium (PubChem CID 146629291) has the molecular formula C20H30NO9+ and a molecular weight of 428.46 g/mol. Its IUPAC name is dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium.

Molecular Properties

Compound Namedimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium
PubChem CID146629291
Molecular FormulaC20H30NO9+
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namedimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCCC(=O)OC1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H30NO9/c1-7-10-21(5,6)11-8-9-17(25)30-20-19(29-15(4)24)18(28-14(3)23)16(12-26-20)27-13(2)22/h1,16,18-20H,8-12H2,2-6H3/q+1/t16-,18+,19-,20?/m1/s1
InChIKeyYIXWLWNLQRCLJW-BVXPGSOGSA-N
XLogP0.17
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 50.17
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,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The IUPAC name of dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium (CID 146629291) is dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium.
What is the SMILES notation for dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The canonical SMILES for dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium is C#CC[N+](C)(C)CCCC(=O)OC1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The InChIKey is YIXWLWNLQRCLJW-BVXPGSOGSA-N. The full InChI is InChI=1S/C20H30NO9/c1-7-10-21(5,6)11-8-9-17(25)30-20-19(29-15(4)24)18(28-14(3)23)16(12-26-20)27-13(2)22/h1,16,18-20H,8-12H2,2-6H3/q+1/t16-,18+,19-,20?/m1/s1.
What are the key properties of dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium?
dimethyl-[4-oxo-4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium has a molecular weight of 428.46 g/mol, XLogP of 0.17, 9 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,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]-prop-2-ynylazanium is sourced from PubChem (CID 146629291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).