dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide

C25H42INO8 — CID 146629272

IUPACdimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide
SMILESC#CC[N+](C)(C)CCOC1O[C@@H](C)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.[I-]
InChIInChI=1S/C25H42NO8.HI/c1-8-12-19(27)32-22-18(5)31-25(30-17-16-26(6,7)15-11-4)24(34-21(29)14-10-3)23(22)33-20(28)13-9-2;/h4,18,22-25H,8-10,12-17H2,1-3,5-7H3;1H/q+1;/p-1/t18-,22+,23+,24-,25?;/m0./s1
InChIKeySNNSREHQTAMWFT-CXTQHXKESA-M
MW611.51 g/mol
LogP-0.40
Rot. Bonds14

About dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide

dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide (PubChem CID 146629272) has the molecular formula C25H42INO8 and a molecular weight of 611.51 g/mol. Its IUPAC name is dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide
PubChem CID146629272
Molecular FormulaC25H42INO8
Molecular Weight611.51 g/mol
Exact Mass611.20
IUPAC Namedimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide
SMILESC#CC[N+](C)(C)CCOC1O[C@@H](C)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.[I-]
InChIInChI=1S/C25H42NO8.HI/c1-8-12-19(27)32-22-18(5)31-25(30-17-16-26(6,7)15-11-4)24(34-21(29)14-10-3)23(22)33-20(28)13-9-2;/h4,18,22-25H,8-10,12-17H2,1-3,5-7H3;1H/q+1;/p-1/t18-,22+,23+,24-,25?;/m0./s1
InChIKeySNNSREHQTAMWFT-CXTQHXKESA-M
XLogP-0.40
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.51
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-prop-2-ynyl-[2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629266
dimethyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]azanium
CID 146629433
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
CID 137357329
[4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate
CID 162770812
2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium
CID 146668938
[(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate
CID 164735721
dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium
CID 146629276
[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 146170003
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 146662904
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate
CID 102133393
2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl-dimethyl-prop-2-ynylazanium
CID 146629501
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
CID 146629498

Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide?
The IUPAC name of dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide (CID 146629272) is dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide.
What is the SMILES notation for dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide?
The canonical SMILES for dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide is C#CC[N+](C)(C)CCOC1O[C@@H](C)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.[I-].
What is the InChIKey of dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide?
The InChIKey is SNNSREHQTAMWFT-CXTQHXKESA-M. The full InChI is InChI=1S/C25H42NO8.HI/c1-8-12-19(27)32-22-18(5)31-25(30-17-16-26(6,7)15-11-4)24(34-21(29)14-10-3)23(22)33-20(28)13-9-2;/h4,18,22-25H,8-10,12-17H2,1-3,5-7H3;1H/q+1;/p-1/t18-,22+,23+,24-,25?;/m0./s1.
What are the key properties of dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide?
dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide has a molecular weight of 611.51 g/mol, XLogP of -0.40, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide is sourced from PubChem (CID 146629272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).