sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate

C21H43NaO7S — CID 160574165

IUPACsodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate
SMILESCC(C)CCCCCCCCCCCCCCCOS(=O)(=O)O.CC(O)C(=O)[O-].[Na+]
InChIInChI=1S/C18H38O4S.C3H6O3.Na/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-23(19,20)21;1-2(4)3(5)6;/h18H,3-17H2,1-2H3,(H,19,20,21);2,4H,1H3,(H,5,6);/q;;+1/p-1
InChIKeyVJRSBKDXCWFGPH-UHFFFAOYSA-M
MW462.63 g/mol
LogP1.04
Rot. Bonds18

About sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate

sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate (PubChem CID 160574165) has the molecular formula C21H43NaO7S and a molecular weight of 462.63 g/mol. Its IUPAC name is sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate.

Molecular Properties

Compound Namesodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate
PubChem CID160574165
Molecular FormulaC21H43NaO7S
Molecular Weight462.63 g/mol
Exact Mass462.26
IUPAC Namesodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate
SMILESCC(C)CCCCCCCCCCCCCCCOS(=O)(=O)O.CC(O)C(=O)[O-].[Na+]
InChIInChI=1S/C18H38O4S.C3H6O3.Na/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-23(19,20)21;1-2(4)3(5)6;/h18H,3-17H2,1-2H3,(H,19,20,21);2,4H,1H3,(H,5,6);/q;;+1/p-1
InChIKeyVJRSBKDXCWFGPH-UHFFFAOYSA-M
XLogP1.04
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate
CID 175358776
6-methylheptyl methanesulfonate
CID 59379076
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
14-ethyloctadecyl hydrogen sulfate
CID 139778454
disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate
CID 15748521
10-methylundecyl sulfamate
CID 175528818
sodium 10-hydroxyundecyl sulfate
CID 175188070
azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate
CID 161022103
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135

Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate?
The IUPAC name of sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate (CID 160574165) is sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate.
What is the SMILES notation for sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate?
The canonical SMILES for sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate is CC(C)CCCCCCCCCCCCCCCOS(=O)(=O)O.CC(O)C(=O)[O-].[Na+].
What is the InChIKey of sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate?
The InChIKey is VJRSBKDXCWFGPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38O4S.C3H6O3.Na/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-23(19,20)21;1-2(4)3(5)6;/h18H,3-17H2,1-2H3,(H,19,20,21);2,4H,1H3,(H,5,6);/q;;+1/p-1.
What are the key properties of sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate?
sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate has a molecular weight of 462.63 g/mol, XLogP of 1.04, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate is sourced from PubChem (CID 160574165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).