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

C31H52NO10+ — CID 146629259

IUPACdimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium
SMILESC#CC[N+](C)(C)CCCCOC1O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C31H52NO10/c1-8-15-24(33)38-22-23-28(40-25(34)16-9-2)29(41-26(35)17-10-3)30(42-27(36)18-11-4)31(39-23)37-21-14-13-20-32(6,7)19-12-5/h5,23,28-31H,8-11,13-22H2,1-4,6-7H3/q+1/t23-,28-,29+,30-,31?/m1/s1
InChIKeyDJBJIDWOTDPHGU-OWPSYIBRSA-N
MW598.75 g/mol
LogP3.70
Rot. Bonds20

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

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium (PubChem CID 146629259) has the molecular formula C31H52NO10+ and a molecular weight of 598.75 g/mol. Its IUPAC name is dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium
PubChem CID146629259
Molecular FormulaC31H52NO10+
Molecular Weight598.75 g/mol
Exact Mass598.36
IUPAC Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium
SMILESC#CC[N+](C)(C)CCCCOC1O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C31H52NO10/c1-8-15-24(33)38-22-23-28(40-25(34)16-9-2)29(41-26(35)17-10-3)30(42-27(36)18-11-4)31(39-23)37-21-14-13-20-32(6,7)19-12-5/h5,23,28-31H,8-11,13-22H2,1-4,6-7H3/q+1/t23-,28-,29+,30-,31?/m1/s1
InChIKeyDJBJIDWOTDPHGU-OWPSYIBRSA-N
XLogP3.70
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium?
The IUPAC name of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium (CID 146629259) is dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium.
What is the SMILES notation for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium?
The canonical SMILES for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium is C#CC[N+](C)(C)CCCCOC1O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium?
The InChIKey is DJBJIDWOTDPHGU-OWPSYIBRSA-N. The full InChI is InChI=1S/C31H52NO10/c1-8-15-24(33)38-22-23-28(40-25(34)16-9-2)29(41-26(35)17-10-3)30(42-27(36)18-11-4)31(39-23)37-21-14-13-20-32(6,7)19-12-5/h5,23,28-31H,8-11,13-22H2,1-4,6-7H3/q+1/t23-,28-,29+,30-,31?/m1/s1.
What are the key properties of dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium?
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium has a molecular weight of 598.75 g/mol, XLogP of 3.70, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium is sourced from PubChem (CID 146629259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).