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

C19H30NO8+ — CID 147600313

IUPACmethyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
SMILESC#CC[NH+](C)CCCCOC1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H29NO8/c1-6-9-20(5)10-7-8-11-24-19-18(28-15(4)23)17(27-14(3)22)16(12-25-19)26-13(2)21/h1,16-19H,7-12H2,2-5H3/p+1
InChIKeyFZZVXFRRGAQWHU-UHFFFAOYSA-O
MW400.45 g/mol
LogP-0.92
Rot. Bonds10

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

methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium (PubChem CID 147600313) has the molecular formula C19H30NO8+ and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium.

Molecular Properties

Compound Namemethyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
PubChem CID147600313
Molecular FormulaC19H30NO8+
Molecular Weight400.45 g/mol
Exact Mass400.20
IUPAC Namemethyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
SMILESC#CC[NH+](C)CCCCOC1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H29NO8/c1-6-9-20(5)10-7-8-11-24-19-18(28-15(4)23)17(27-14(3)22)16(12-25-19)26-13(2)21/h1,16-19H,7-12H2,2-5H3/p+1
InChIKeyFZZVXFRRGAQWHU-UHFFFAOYSA-O
XLogP-0.92
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
CID 146629498
[(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
[(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
dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium
CID 162770862
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569

Frequently Asked Questions

What is the IUPAC name of methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium?
The IUPAC name of methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium (CID 147600313) is methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium.
What is the SMILES notation for methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium?
The canonical SMILES for methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium is C#CC[NH+](C)CCCCOC1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium?
The InChIKey is FZZVXFRRGAQWHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29NO8/c1-6-9-20(5)10-7-8-11-24-19-18(28-15(4)23)17(27-14(3)22)16(12-25-19)26-13(2)21/h1,16-19H,7-12H2,2-5H3/p+1.
What are the key properties of methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium?
methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium has a molecular weight of 400.45 g/mol, XLogP of -0.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium is sourced from PubChem (CID 147600313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).