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

C20H32NO8+ — CID 146629498

IUPACdimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
SMILESC#CC[N+](C)(C)CCCCOC1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H32NO8/c1-7-10-21(5,6)11-8-9-12-25-20-19(29-16(4)24)18(28-15(3)23)17(13-26-20)27-14(2)22/h1,17-20H,8-13H2,2-6H3/q+1/t17-,18+,19-,20?/m1/s1
InChIKeyXVLVEMSSVGXXML-BMHONFFRSA-N
MW414.48 g/mol
LogP0.64
Rot. Bonds10

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

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium (PubChem CID 146629498) has the molecular formula C20H32NO8+ and a molecular weight of 414.48 g/mol. Its IUPAC name is dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
PubChem CID146629498
Molecular FormulaC20H32NO8+
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
SMILESC#CC[N+](C)(C)CCCCOC1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H32NO8/c1-7-10-21(5,6)11-8-9-12-25-20-19(29-16(4)24)18(28-15(3)23)17(13-26-20)27-14(2)22/h1,17-20H,8-13H2,2-6H3/q+1/t17-,18+,19-,20?/m1/s1
InChIKeyXVLVEMSSVGXXML-BMHONFFRSA-N
XLogP0.64
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
CID 147600313
dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium
CID 162770862
[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904605
[(3R,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904617
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide
CID 156904604
2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium
CID 146668938
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
CID 156904565
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;dimethyl-[2-oxo-2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium;dimethyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;dimethyl-prop-2-ynyl-[2-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 163816978
dimethyl-prop-2-ynyl-[2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629266

Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium?
The IUPAC name of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium (CID 146629498) is dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium.
What is the SMILES notation for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium?
The canonical SMILES for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium is C#CC[N+](C)(C)CCCCOC1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium?
The InChIKey is XVLVEMSSVGXXML-BMHONFFRSA-N. The full InChI is InChI=1S/C20H32NO8/c1-7-10-21(5,6)11-8-9-12-25-20-19(29-16(4)24)18(28-15(3)23)17(13-26-20)27-14(2)22/h1,17-20H,8-13H2,2-6H3/q+1/t17-,18+,19-,20?/m1/s1.
What are the key properties of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium?
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium has a molecular weight of 414.48 g/mol, XLogP of 0.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium is sourced from PubChem (CID 146629498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).