potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate

C16H30KNO4S — CID 101283823

IUPACpotassium (E)-N-(3-sulfopropyl)tridec-2-enimidate
SMILESCCCCCCCCCC/C=C/C([O-])=N/CCCS(=O)(=O)O.[K+]
InChIInChI=1S/C16H31NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-13-16(18)17-14-12-15-22(19,20)21;/h11,13H,2-10,12,14-15H2,1H3,(H,17,18)(H,19,20,21);/q;+1/p-1/b13-11+;
InChIKeyPVWDJXJQXCBNCK-BNSHTTSQSA-M
MW371.58 g/mol
LogP0.11
Rot. Bonds14

About potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate

potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate (PubChem CID 101283823) has the molecular formula C16H30KNO4S and a molecular weight of 371.58 g/mol. Its IUPAC name is potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate.

Molecular Properties

Compound Namepotassium (E)-N-(3-sulfopropyl)tridec-2-enimidate
PubChem CID101283823
Molecular FormulaC16H30KNO4S
Molecular Weight371.58 g/mol
Exact Mass371.15
IUPAC Namepotassium (E)-N-(3-sulfopropyl)tridec-2-enimidate
SMILESCCCCCCCCCC/C=C/C([O-])=N/CCCS(=O)(=O)O.[K+]
InChIInChI=1S/C16H31NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-13-16(18)17-14-12-15-22(19,20)21;/h11,13H,2-10,12,14-15H2,1H3,(H,17,18)(H,19,20,21);/q;+1/p-1/b13-11+;
InChIKeyPVWDJXJQXCBNCK-BNSHTTSQSA-M
XLogP0.11
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.58
LogP ≤ 50.11
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate
CID 101284570
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
hexadec-4-ene-1-sulfonic acid
CID 54039350
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
tetradec-3-ene-1-sulfonic acid
CID 54404053
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
sodium N-(4-sulfobutyl)octanimidate
CID 101284371
(E)-N-[2-[2-hydroxyethyl-(2-hydroxypropan-2-yl)-methylazaniumyl]ethyl]octadec-2-enimidate;methyl hydrogen sulfate
CID 170847363

Frequently Asked Questions

What is the IUPAC name of potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate?
The IUPAC name of potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate (CID 101283823) is potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate.
What is the SMILES notation for potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate?
The canonical SMILES for potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate is CCCCCCCCCC/C=C/C([O-])=N/CCCS(=O)(=O)O.[K+].
What is the InChIKey of potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate?
The InChIKey is PVWDJXJQXCBNCK-BNSHTTSQSA-M. The full InChI is InChI=1S/C16H31NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-13-16(18)17-14-12-15-22(19,20)21;/h11,13H,2-10,12,14-15H2,1H3,(H,17,18)(H,19,20,21);/q;+1/p-1/b13-11+;.
What are the key properties of potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate?
potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate has a molecular weight of 371.58 g/mol, XLogP of 0.11, 14 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)tridec-2-enimidate is sourced from PubChem (CID 101283823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).