methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol

C11H23NO5S — CID 175720833

IUPACmethyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol
SMILESC=CCC(CC=C)CNCCO.COS(=O)(=O)O
InChIInChI=1S/C10H19NO.CH4O4S/c1-3-5-10(6-4-2)9-11-7-8-12;1-5-6(2,3)4/h3-4,10-12H,1-2,5-9H2;1H3,(H,2,3,4)
InChIKeyMJLBSTIKJTZBGV-UHFFFAOYSA-N
MW281.37 g/mol
LogP0.77
Rot. Bonds9

About methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol

methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol (PubChem CID 175720833) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol
PubChem CID175720833
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Namemethyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol
SMILESC=CCC(CC=C)CNCCO.COS(=O)(=O)O
InChIInChI=1S/C10H19NO.CH4O4S/c1-3-5-10(6-4-2)9-11-7-8-12;1-5-6(2,3)4/h3-4,10-12H,1-2,5-9H2;1H3,(H,2,3,4)
InChIKeyMJLBSTIKJTZBGV-UHFFFAOYSA-N
XLogP0.77
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)ethanol;methyl hydrogen sulfate
CID 86001680
methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine
CID 173028411
CID 174331944
CID 174331944
N-ethyl-2-(fluoromethyl)pent-4-en-1-amine
CID 174262352
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
azane;ethene;methyl hydrogen sulfate
CID 175445348
3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
CID 141203293
ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
CID 173151117
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
3-[(hept-6-enylamino)methyl]hexan-1-ol
CID 106115194

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol?
The IUPAC name of methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol (CID 175720833) is methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol.
What is the SMILES notation for methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol?
The canonical SMILES for methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol is C=CCC(CC=C)CNCCO.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol?
The InChIKey is MJLBSTIKJTZBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.CH4O4S/c1-3-5-10(6-4-2)9-11-7-8-12;1-5-6(2,3)4/h3-4,10-12H,1-2,5-9H2;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol?
methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol has a molecular weight of 281.37 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol is sourced from PubChem (CID 175720833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).