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

C31H52BrNO10 — CID 146629258

IUPACdimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide
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.[Br-]
InChIInChI=1S/C31H52NO10.BrH/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;1H/q+1;/p-1/t23-,28-,29+,30-,31?;/m1./s1
InChIKeyUKDNWBSBROHMOD-PHUBVTCSSA-M
MW678.66 g/mol
LogP0.70
Rot. Bonds20

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

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide (PubChem CID 146629258) has the molecular formula C31H52BrNO10 and a molecular weight of 678.66 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 bromide.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide
PubChem CID146629258
Molecular FormulaC31H52BrNO10
Molecular Weight678.66 g/mol
Exact Mass677.28
IUPAC Namedimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide
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.[Br-]
InChIInChI=1S/C31H52NO10.BrH/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;1H/q+1;/p-1/t23-,28-,29+,30-,31?;/m1./s1
InChIKeyUKDNWBSBROHMOD-PHUBVTCSSA-M
XLogP0.70
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.66
LogP ≤ 50.70
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 bromide?
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 bromide (CID 146629258) is dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide.
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 bromide?
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 bromide 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.[Br-].
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 bromide?
The InChIKey is UKDNWBSBROHMOD-PHUBVTCSSA-M. The full InChI is InChI=1S/C31H52NO10.BrH/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;1H/q+1;/p-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 bromide?
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutyl]azanium bromide has a molecular weight of 678.66 g/mol, XLogP of 0.70, 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 bromide is sourced from PubChem (CID 146629258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).