potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate

C21H40KNO4S — CID 101283847

IUPACpotassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
SMILESCCCCCCCC/C=C/CCCCCCC/C([O-])=N/CCCS(=O)(=O)O.[K+]
InChIInChI=1S/C21H41NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-27(24,25)26;/h9-10H,2-8,11-20H2,1H3,(H,22,23)(H,24,25,26);/q;+1/p-1/b10-9+;
InChIKeySGLRHKJFDDACQU-RRABGKBLSA-M
MW441.72 g/mol
LogP2.06
Rot. Bonds19

About potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate

potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate (PubChem CID 101283847) has the molecular formula C21H40KNO4S and a molecular weight of 441.72 g/mol. Its IUPAC name is potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate.

Molecular Properties

Compound Namepotassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
PubChem CID101283847
Molecular FormulaC21H40KNO4S
Molecular Weight441.72 g/mol
Exact Mass441.23
IUPAC Namepotassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
SMILESCCCCCCCC/C=C/CCCCCCC/C([O-])=N/CCCS(=O)(=O)O.[K+]
InChIInChI=1S/C21H41NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-27(24,25)26;/h9-10H,2-8,11-20H2,1H3,(H,22,23)(H,24,25,26);/q;+1/p-1/b10-9+;
InChIKeySGLRHKJFDDACQU-RRABGKBLSA-M
XLogP2.06
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)octanimidate
CID 101284371
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate
CID 101283823
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128

Frequently Asked Questions

What is the IUPAC name of potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate?
The IUPAC name of potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate (CID 101283847) is potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate.
What is the SMILES notation for potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate?
The canonical SMILES for potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate is CCCCCCCC/C=C/CCCCCCC/C([O-])=N/CCCS(=O)(=O)O.[K+].
What is the InChIKey of potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate?
The InChIKey is SGLRHKJFDDACQU-RRABGKBLSA-M. The full InChI is InChI=1S/C21H41NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-27(24,25)26;/h9-10H,2-8,11-20H2,1H3,(H,22,23)(H,24,25,26);/q;+1/p-1/b10-9+;.
What are the key properties of potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate?
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate has a molecular weight of 441.72 g/mol, XLogP of 2.06, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate is sourced from PubChem (CID 101283847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).