sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate

C28H46NNaO5S — CID 101204478

IUPACsodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate
SMILESC=Cc1ccc(OC(CC)CCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C28H47NO5S.Na/c1-3-25-19-21-27(22-20-25)34-26(4-2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-28(30)29-23-24-35(31,32)33;/h3,19-22,26H,1,4-18,23-24H2,2H3,(H,29,30)(H,31,32,33);/q;+1/p-1
InChIKeyOFTFESMOHCBRRL-UHFFFAOYSA-M
MW531.74 g/mol
LogP3.60
Rot. Bonds22

About sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate

sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate (PubChem CID 101204478) has the molecular formula C28H46NNaO5S and a molecular weight of 531.74 g/mol. Its IUPAC name is sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate.

Molecular Properties

Compound Namesodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate
PubChem CID101204478
Molecular FormulaC28H46NNaO5S
Molecular Weight531.74 g/mol
Exact Mass531.30
IUPAC Namesodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate
SMILESC=Cc1ccc(OC(CC)CCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C28H47NO5S.Na/c1-3-25-19-21-27(22-20-25)34-26(4-2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-28(30)29-23-24-35(31,32)33;/h3,19-22,26H,1,4-18,23-24H2,2H3,(H,29,30)(H,31,32,33);/q;+1/p-1
InChIKeyOFTFESMOHCBRRL-UHFFFAOYSA-M
XLogP3.60
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.74
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 12-(4-ethenylphenoxy)octadecanoate
CID 101102663
sodium 6-(4-ethenylphenoxy)octadecanoate
CID 101102665
2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid
CID 101204473
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
1-ethenyl-4-hexan-3-yloxybenzene
CID 22475840
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
CID 172702107
CID 172702107
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
sodium N-(4-sulfobutyl)octanimidate
CID 101284371

Frequently Asked Questions

What is the IUPAC name of sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate?
The IUPAC name of sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate (CID 101204478) is sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate.
What is the SMILES notation for sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate?
The canonical SMILES for sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate is C=Cc1ccc(OC(CC)CCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)O)cc1.[Na+].
What is the InChIKey of sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate?
The InChIKey is OFTFESMOHCBRRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H47NO5S.Na/c1-3-25-19-21-27(22-20-25)34-26(4-2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-28(30)29-23-24-35(31,32)33;/h3,19-22,26H,1,4-18,23-24H2,2H3,(H,29,30)(H,31,32,33);/q;+1/p-1.
What are the key properties of sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate?
sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate has a molecular weight of 531.74 g/mol, XLogP of 3.60, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate is sourced from PubChem (CID 101204478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).