sodium (11-oxododecanoylamino)methyl sulfate

C13H24NNaO6S — CID 175694995

IUPACsodium (11-oxododecanoylamino)methyl sulfate
SMILESCC(=O)CCCCCCCCCC(=O)NCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H25NO6S.Na/c1-12(15)9-7-5-3-2-4-6-8-10-13(16)14-11-20-21(17,18)19;/h2-11H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1
InChIKeyFGHLSHZQPZOGLP-UHFFFAOYSA-M
MW345.39 g/mol
LogP-1.36
Rot. Bonds13

About sodium (11-oxododecanoylamino)methyl sulfate

sodium (11-oxododecanoylamino)methyl sulfate (PubChem CID 175694995) has the molecular formula C13H24NNaO6S and a molecular weight of 345.39 g/mol. Its IUPAC name is sodium (11-oxododecanoylamino)methyl sulfate.

Molecular Properties

Compound Namesodium (11-oxododecanoylamino)methyl sulfate
PubChem CID175694995
Molecular FormulaC13H24NNaO6S
Molecular Weight345.39 g/mol
Exact Mass345.12
IUPAC Namesodium (11-oxododecanoylamino)methyl sulfate
SMILESCC(=O)CCCCCCCCCC(=O)NCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H25NO6S.Na/c1-12(15)9-7-5-3-2-4-6-8-10-13(16)14-11-20-21(17,18)19;/h2-11H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1
InChIKeyFGHLSHZQPZOGLP-UHFFFAOYSA-M
XLogP-1.36
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium 5-oxohexyl sulfate
CID 175694794
(10-oxoundecanoylamino)methanesulfonic acid
CID 175775370
sodium 2-(18-oxoicosanoylamino)ethyl sulfate
CID 175694869
sodium 2-[2-[3-(dodecanoylamino)propoxy]ethoxy]ethyl sulfate
CID 165390323
12-oxo-N-propyltridecanamide
CID 135223938
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
N-butyl-7-oxooctanamide
CID 153419892
N-butyl-12-oxotridecanamide
CID 158110868
6-oxo-N-[2-[2-(6-oxoheptanoylamino)ethylamino]ethyl]heptanamide
CID 20656550
19-oxoicosyl hydrogen sulfate
CID 88640625
sodium;dodecyl sulfate;4-oxopentanoic acid
CID 175169701

Frequently Asked Questions

What is the IUPAC name of sodium (11-oxododecanoylamino)methyl sulfate?
The IUPAC name of sodium (11-oxododecanoylamino)methyl sulfate (CID 175694995) is sodium (11-oxododecanoylamino)methyl sulfate.
What is the SMILES notation for sodium (11-oxododecanoylamino)methyl sulfate?
The canonical SMILES for sodium (11-oxododecanoylamino)methyl sulfate is CC(=O)CCCCCCCCCC(=O)NCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (11-oxododecanoylamino)methyl sulfate?
The InChIKey is FGHLSHZQPZOGLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25NO6S.Na/c1-12(15)9-7-5-3-2-4-6-8-10-13(16)14-11-20-21(17,18)19;/h2-11H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium (11-oxododecanoylamino)methyl sulfate?
sodium (11-oxododecanoylamino)methyl sulfate has a molecular weight of 345.39 g/mol, XLogP of -1.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (11-oxododecanoylamino)methyl sulfate is sourced from PubChem (CID 175694995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).