sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride

C17H34NNaO4S — CID 175299957

IUPACsodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
SMILESC=CC(=O)NC(C)(CCCCCCCCCC)S(=O)(=O)OCC.[H-].[Na+]
InChIInChI=1S/C17H33NO4S.Na.H/c1-5-8-9-10-11-12-13-14-15-17(4,18-16(19)6-2)23(20,21)22-7-3;;/h6H,2,5,7-15H2,1,3-4H3,(H,18,19);;/q;+1;-1
InChIKeyDUCHWNIJTQSVDF-UHFFFAOYSA-N
MW371.52 g/mol
LogP1.02
Rot. Bonds14

About sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride

sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride (PubChem CID 175299957) has the molecular formula C17H34NNaO4S and a molecular weight of 371.52 g/mol. Its IUPAC name is sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride.

Molecular Properties

Compound Namesodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
PubChem CID175299957
Molecular FormulaC17H34NNaO4S
Molecular Weight371.52 g/mol
Exact Mass371.21
IUPAC Namesodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
SMILESC=CC(=O)NC(C)(CCCCCCCCCC)S(=O)(=O)OCC.[H-].[Na+]
InChIInChI=1S/C17H33NO4S.Na.H/c1-5-8-9-10-11-12-13-14-15-17(4,18-16(19)6-2)23(20,21)22-7-3;;/h6H,2,5,7-15H2,1,3-4H3,(H,18,19);;/q;+1;-1
InChIKeyDUCHWNIJTQSVDF-UHFFFAOYSA-N
XLogP1.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 51.02
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

ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate
CID 174751414
propyl 2-(prop-2-enoylamino)pentane-2-sulfonate
CID 175545774
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
propyl 2-(prop-2-enoylamino)butane-2-sulfonate
CID 175545788
N-(2-hydroxytridecan-2-yl)prop-2-enamide
CID 141282485
2-methyl-2-(prop-2-enoylamino)tetradecanoic acid
CID 175553153
2-methyl-2-(prop-2-enoylamino)pentacosanoic acid
CID 158599101
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
N-(2-butyl-2-methyloctyl)prop-2-enamide
CID 130271966
N-heptyl-2-methyl-2-(prop-2-enoylamino)propanamide
CID 134339729
N-[2-(4-methylundecan-4-ylsulfonyl)ethyl]prop-2-enamide
CID 138622924
ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate
CID 141132804

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride?
The IUPAC name of sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride (CID 175299957) is sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride.
What is the SMILES notation for sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride?
The canonical SMILES for sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride is C=CC(=O)NC(C)(CCCCCCCCCC)S(=O)(=O)OCC.[H-].[Na+].
What is the InChIKey of sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride?
The InChIKey is DUCHWNIJTQSVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4S.Na.H/c1-5-8-9-10-11-12-13-14-15-17(4,18-16(19)6-2)23(20,21)22-7-3;;/h6H,2,5,7-15H2,1,3-4H3,(H,18,19);;/q;+1;-1.
What are the key properties of sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride?
sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride has a molecular weight of 371.52 g/mol, XLogP of 1.02, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride is sourced from PubChem (CID 175299957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).