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

C25H42NO8+ — CID 146629273

IUPACdimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium
SMILESC#CC[N+](C)(C)CCOC1O[C@@H](C)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C25H42NO8/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/q+1/t18-,22+,23+,24-,25?/m0/s1
InChIKeyVVPVZHOJIGUSHS-WRGQOZACSA-N
MW484.61 g/mol
LogP2.59
Rot. Bonds14

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

dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium (PubChem CID 146629273) has the molecular formula C25H42NO8+ and a molecular weight of 484.61 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.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium
PubChem CID146629273
Molecular FormulaC25H42NO8+
Molecular Weight484.61 g/mol
Exact Mass484.29
IUPAC Namedimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium
SMILESC#CC[N+](C)(C)CCOC1O[C@@H](C)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C25H42NO8/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/q+1/t18-,22+,23+,24-,25?/m0/s1
InChIKeyVVPVZHOJIGUSHS-WRGQOZACSA-N
XLogP2.59
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium?
The IUPAC name of dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium (CID 146629273) is dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium.
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?
The canonical SMILES for dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium 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.
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?
The InChIKey is VVPVZHOJIGUSHS-WRGQOZACSA-N. The full InChI is InChI=1S/C25H42NO8/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/q+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?
dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium has a molecular weight of 484.61 g/mol, XLogP of 2.59, 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 is sourced from PubChem (CID 146629273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).