amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol

C26H47NO9S — CID 90835853

IUPACamino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
SMILESC=CCOCC(COc1ccc(CCCCCCCC)cc1)OCOCS(=O)(=O)ON.OCCCCO
InChIInChI=1S/C22H37NO7S.C4H10O2/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)28-17-22(16-26-15-4-2)29-18-27-19-31(24,25)30-23;5-3-1-2-4-6/h4,11-14,22H,2-3,5-10,15-19,23H2,1H3;5-6H,1-4H2
InChIKeyDPRAAKLTOSUMKG-UHFFFAOYSA-N
MW549.73 g/mol
LogP3.46
Rot. Bonds23

About amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol

amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol (PubChem CID 90835853) has the molecular formula C26H47NO9S and a molecular weight of 549.73 g/mol. Its IUPAC name is amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol.

Molecular Properties

Compound Nameamino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
PubChem CID90835853
Molecular FormulaC26H47NO9S
Molecular Weight549.73 g/mol
Exact Mass549.30
IUPAC Nameamino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
SMILESC=CCOCC(COc1ccc(CCCCCCCC)cc1)OCOCS(=O)(=O)ON.OCCCCO
InChIInChI=1S/C22H37NO7S.C4H10O2/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)28-17-22(16-26-15-4-2)29-18-27-19-31(24,25)30-23;5-3-1-2-4-6/h4,11-14,22H,2-3,5-10,15-19,23H2,1H3;5-6H,1-4H2
InChIKeyDPRAAKLTOSUMKG-UHFFFAOYSA-N
XLogP3.46
TPSA146.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.73
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
CID 91420334
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene
CID 158921135
methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491237
amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
CID 91386682
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
CID 20764741
methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491235
CID 58827406
CID 58827406
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate
CID 23569655
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131

Frequently Asked Questions

What is the IUPAC name of amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol?
The IUPAC name of amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol (CID 90835853) is amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol.
What is the SMILES notation for amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol?
The canonical SMILES for amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol is C=CCOCC(COc1ccc(CCCCCCCC)cc1)OCOCS(=O)(=O)ON.OCCCCO.
What is the InChIKey of amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol?
The InChIKey is DPRAAKLTOSUMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO7S.C4H10O2/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)28-17-22(16-26-15-4-2)29-18-27-19-31(24,25)30-23;5-3-1-2-4-6/h4,11-14,22H,2-3,5-10,15-19,23H2,1H3;5-6H,1-4H2.
What are the key properties of amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol?
amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol has a molecular weight of 549.73 g/mol, XLogP of 3.46, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol is sourced from PubChem (CID 90835853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).