sodium;prop-2-enamide;tetratriacontyl sulfate

C37H74NNaO5S — CID 161158212

IUPACsodium;prop-2-enamide;tetratriacontyl sulfate
SMILESC=CC(N)=O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H70O4S.C3H5NO.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-39(35,36)37;1-2-3(4)5;/h2-34H2,1H3,(H,35,36,37);2H,1H2,(H2,4,5);/q;;+1/p-1
InChIKeyCRYZKMTYVWRDDS-UHFFFAOYSA-M
MW668.06 g/mol
LogP8.63
Rot. Bonds35

About sodium;prop-2-enamide;tetratriacontyl sulfate

sodium;prop-2-enamide;tetratriacontyl sulfate (PubChem CID 161158212) has the molecular formula C37H74NNaO5S and a molecular weight of 668.06 g/mol. Its IUPAC name is sodium;prop-2-enamide;tetratriacontyl sulfate.

Molecular Properties

Compound Namesodium;prop-2-enamide;tetratriacontyl sulfate
PubChem CID161158212
Molecular FormulaC37H74NNaO5S
Molecular Weight668.06 g/mol
Exact Mass667.52
IUPAC Namesodium;prop-2-enamide;tetratriacontyl sulfate
SMILESC=CC(N)=O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H70O4S.C3H5NO.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-39(35,36)37;1-2-3(4)5;/h2-34H2,1H3,(H,35,36,37);2H,1H2,(H2,4,5);/q;;+1/p-1
InChIKeyCRYZKMTYVWRDDS-UHFFFAOYSA-M
XLogP8.63
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.06
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium;dodecyl sulfate;prop-1-ene
CID 159738369
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
sodium;dodecyl sulfate;formamide
CID 87440308
sodium;sulfuric acid;tetradecyl sulfate
CID 87772875
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
calcium nonyl sulfate
CID 101286747

Frequently Asked Questions

What is the IUPAC name of sodium;prop-2-enamide;tetratriacontyl sulfate?
The IUPAC name of sodium;prop-2-enamide;tetratriacontyl sulfate (CID 161158212) is sodium;prop-2-enamide;tetratriacontyl sulfate.
What is the SMILES notation for sodium;prop-2-enamide;tetratriacontyl sulfate?
The canonical SMILES for sodium;prop-2-enamide;tetratriacontyl sulfate is C=CC(N)=O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;prop-2-enamide;tetratriacontyl sulfate?
The InChIKey is CRYZKMTYVWRDDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H70O4S.C3H5NO.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-39(35,36)37;1-2-3(4)5;/h2-34H2,1H3,(H,35,36,37);2H,1H2,(H2,4,5);/q;;+1/p-1.
What are the key properties of sodium;prop-2-enamide;tetratriacontyl sulfate?
sodium;prop-2-enamide;tetratriacontyl sulfate has a molecular weight of 668.06 g/mol, XLogP of 8.63, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;prop-2-enamide;tetratriacontyl sulfate is sourced from PubChem (CID 161158212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).