sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide

C21H41NNaO4S- — CID 153439313

IUPACsodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC[S-](=O)=O.[Na+].[OH-]
InChIInChI=1S/C21H40NO3S.Na.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-26(24)25;;/h10-11H,3-9,12-20H2,1-2H3;;1H2/q-1;+1;/p-1/b11-10-;;
InChIKeyZDNRMVLYQUUUSC-PQBRBDCOSA-M
MW426.62 g/mol
LogP2.62
Rot. Bonds18

About sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide

sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide (PubChem CID 153439313) has the molecular formula C21H41NNaO4S- and a molecular weight of 426.62 g/mol. Its IUPAC name is sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide.

Molecular Properties

Compound Namesodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide
PubChem CID153439313
Molecular FormulaC21H41NNaO4S-
Molecular Weight426.62 g/mol
Exact Mass426.27
IUPAC Namesodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC[S-](=O)=O.[Na+].[OH-]
InChIInChI=1S/C21H40NO3S.Na.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-26(24)25;;/h10-11H,3-9,12-20H2,1-2H3;;1H2/q-1;+1;/p-1/b11-10-;;
InChIKeyZDNRMVLYQUUUSC-PQBRBDCOSA-M
XLogP2.62
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.62
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid
CID 139527895
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
CID 109374190
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
CID 20606581
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
CID 158929177
(Z)-N-methyl-N-(2-oxopropyl)octadec-9-enamide
CID 158023886
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
sodium;hydride;2-hydroxyethyl-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]carbamic acid
CID 174731938
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772

Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide?
The IUPAC name of sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide (CID 153439313) is sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide.
What is the SMILES notation for sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide?
The canonical SMILES for sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC[S-](=O)=O.[Na+].[OH-].
What is the InChIKey of sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide?
The InChIKey is ZDNRMVLYQUUUSC-PQBRBDCOSA-M. The full InChI is InChI=1S/C21H40NO3S.Na.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-26(24)25;;/h10-11H,3-9,12-20H2,1-2H3;;1H2/q-1;+1;/p-1/b11-10-;;.
What are the key properties of sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide?
sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide has a molecular weight of 426.62 g/mol, XLogP of 2.62, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide is sourced from PubChem (CID 153439313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).