butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate

C25H47NO10S — CID 91420334

IUPACbutane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
SMILESC=CCOCC(COc1ccc(CCCC)cc1)OCOC.CS(=O)(=O)ONCCO.OCCCCO
InChIInChI=1S/C18H28O4.C4H10O2.C3H9NO4S/c1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2;5-3-1-2-4-6;1-9(6,7)8-4-2-3-5/h5,8-11,18H,2,4,6-7,12-15H2,1,3H3;5-6H,1-4H2;4-5H,2-3H2,1H3
InChIKeyPWLYSJANZPHOKQ-UHFFFAOYSA-N
MW553.72 g/mol
LogP1.81
Rot. Bonds20

About butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate

butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate (PubChem CID 91420334) has the molecular formula C25H47NO10S and a molecular weight of 553.72 g/mol. Its IUPAC name is butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate.

Molecular Properties

Compound Namebutane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
PubChem CID91420334
Molecular FormulaC25H47NO10S
Molecular Weight553.72 g/mol
Exact Mass553.29
IUPAC Namebutane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
SMILESC=CCOCC(COc1ccc(CCCC)cc1)OCOC.CS(=O)(=O)ONCCO.OCCCCO
InChIInChI=1S/C18H28O4.C4H10O2.C3H9NO4S/c1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2;5-3-1-2-4-6;1-9(6,7)8-4-2-3-5/h5,8-11,18H,2,4,6-7,12-15H2,1,3H3;5-6H,1-4H2;4-5H,2-3H2,1H3
InChIKeyPWLYSJANZPHOKQ-UHFFFAOYSA-N
XLogP1.81
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
CID 20764741
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
amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
CID 90835853
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491235
methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491237
CID 58827406
CID 58827406
amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
CID 91386682
methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate
CID 23569655
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
3-(4-prop-2-enoxyphenyl)propan-1-ol
CID 54214209
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate?
The IUPAC name of butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate (CID 91420334) is butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate.
What is the SMILES notation for butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate?
The canonical SMILES for butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate is C=CCOCC(COc1ccc(CCCC)cc1)OCOC.CS(=O)(=O)ONCCO.OCCCCO.
What is the InChIKey of butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate?
The InChIKey is PWLYSJANZPHOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4.C4H10O2.C3H9NO4S/c1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2;5-3-1-2-4-6;1-9(6,7)8-4-2-3-5/h5,8-11,18H,2,4,6-7,12-15H2,1,3H3;5-6H,1-4H2;4-5H,2-3H2,1H3.
What are the key properties of butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate?
butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate has a molecular weight of 553.72 g/mol, XLogP of 1.81, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate is sourced from PubChem (CID 91420334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).