sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate

C22H38NNaO4S — CID 175171683

IUPACsodium;hydride;prop-2-enamide;tridecyl benzenesulfonate
SMILESC=CC(N)=O.CCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C19H32O3S.C3H5NO.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19;1-2-3(4)5;;/h12-14,16-17H,2-11,15,18H2,1H3;2H,1H2,(H2,4,5);;/q;;+1;-1
InChIKeyYUUNGUZZUDTVBV-UHFFFAOYSA-N
MW435.61 g/mol
LogP2.48
Rot. Bonds15

About sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate

sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate (PubChem CID 175171683) has the molecular formula C22H38NNaO4S and a molecular weight of 435.61 g/mol. Its IUPAC name is sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate.

Molecular Properties

Compound Namesodium;hydride;prop-2-enamide;tridecyl benzenesulfonate
PubChem CID175171683
Molecular FormulaC22H38NNaO4S
Molecular Weight435.61 g/mol
Exact Mass435.24
IUPAC Namesodium;hydride;prop-2-enamide;tridecyl benzenesulfonate
SMILESC=CC(N)=O.CCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C19H32O3S.C3H5NO.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19;1-2-3(4)5;;/h12-14,16-17H,2-11,15,18H2,1H3;2H,1H2,(H2,4,5);;/q;;+1;-1
InChIKeyYUUNGUZZUDTVBV-UHFFFAOYSA-N
XLogP2.48
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
sodium;dodecyl benzenesulfonate;prop-1-ene
CID 174523666
sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid
CID 173198654
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768
calcium;decyl benzenesulfonate;hydride
CID 173115657
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 172858891
CID 172858891

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate?
The IUPAC name of sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate (CID 175171683) is sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate.
What is the SMILES notation for sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate?
The canonical SMILES for sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate is C=CC(N)=O.CCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate?
The InChIKey is YUUNGUZZUDTVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S.C3H5NO.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19;1-2-3(4)5;;/h12-14,16-17H,2-11,15,18H2,1H3;2H,1H2,(H2,4,5);;/q;;+1;-1.
What are the key properties of sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate?
sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate has a molecular weight of 435.61 g/mol, XLogP of 2.48, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate is sourced from PubChem (CID 175171683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).