potassium N-(4-sulfobutyl)hexadecanimidate

C20H40KNO4S — CID 101284404

IUPACpotassium N-(4-sulfobutyl)hexadecanimidate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[K+]
InChIInChI=1S/C20H41NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-26(23,24)25;/h2-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyZTQYFFFHLGVUGE-UHFFFAOYSA-M
MW429.71 g/mol
LogP1.90
Rot. Bonds19

About potassium N-(4-sulfobutyl)hexadecanimidate

potassium N-(4-sulfobutyl)hexadecanimidate (PubChem CID 101284404) has the molecular formula C20H40KNO4S and a molecular weight of 429.71 g/mol. Its IUPAC name is potassium N-(4-sulfobutyl)hexadecanimidate.

Molecular Properties

Compound Namepotassium N-(4-sulfobutyl)hexadecanimidate
PubChem CID101284404
Molecular FormulaC20H40KNO4S
Molecular Weight429.71 g/mol
Exact Mass429.23
IUPAC Namepotassium N-(4-sulfobutyl)hexadecanimidate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[K+]
InChIInChI=1S/C20H41NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-26(23,24)25;/h2-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyZTQYFFFHLGVUGE-UHFFFAOYSA-M
XLogP1.90
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.71
LogP ≤ 51.90
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

sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)octanimidate
CID 101284371
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128
calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
CID 101283669

Frequently Asked Questions

What is the IUPAC name of potassium N-(4-sulfobutyl)hexadecanimidate?
The IUPAC name of potassium N-(4-sulfobutyl)hexadecanimidate (CID 101284404) is potassium N-(4-sulfobutyl)hexadecanimidate.
What is the SMILES notation for potassium N-(4-sulfobutyl)hexadecanimidate?
The canonical SMILES for potassium N-(4-sulfobutyl)hexadecanimidate is CCCCCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[K+].
What is the InChIKey of potassium N-(4-sulfobutyl)hexadecanimidate?
The InChIKey is ZTQYFFFHLGVUGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H41NO4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-26(23,24)25;/h2-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium N-(4-sulfobutyl)hexadecanimidate?
potassium N-(4-sulfobutyl)hexadecanimidate has a molecular weight of 429.71 g/mol, XLogP of 1.90, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(4-sulfobutyl)hexadecanimidate is sourced from PubChem (CID 101284404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).