sodium N-(4-sulfobutyl)tridecanimidate

C17H34NNaO4S — CID 101284390

IUPACsodium N-(4-sulfobutyl)tridecanimidate
SMILESCCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C17H35NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)18-15-12-13-16-23(20,21)22;/h2-16H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyZFTKXQJEGXQUDG-UHFFFAOYSA-M
MW371.52 g/mol
LogP0.73
Rot. Bonds16

About sodium N-(4-sulfobutyl)tridecanimidate

sodium N-(4-sulfobutyl)tridecanimidate (PubChem CID 101284390) has the molecular formula C17H34NNaO4S and a molecular weight of 371.52 g/mol. Its IUPAC name is sodium N-(4-sulfobutyl)tridecanimidate.

Molecular Properties

Compound Namesodium N-(4-sulfobutyl)tridecanimidate
PubChem CID101284390
Molecular FormulaC17H34NNaO4S
Molecular Weight371.52 g/mol
Exact Mass371.21
IUPAC Namesodium N-(4-sulfobutyl)tridecanimidate
SMILESCCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C17H35NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)18-15-12-13-16-23(20,21)22;/h2-16H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyZFTKXQJEGXQUDG-UHFFFAOYSA-M
XLogP0.73
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 50.73
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)octanimidate
CID 101284371
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
CID 101283669

Frequently Asked Questions

What is the IUPAC name of sodium N-(4-sulfobutyl)tridecanimidate?
The IUPAC name of sodium N-(4-sulfobutyl)tridecanimidate (CID 101284390) is sodium N-(4-sulfobutyl)tridecanimidate.
What is the SMILES notation for sodium N-(4-sulfobutyl)tridecanimidate?
The canonical SMILES for sodium N-(4-sulfobutyl)tridecanimidate is CCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium N-(4-sulfobutyl)tridecanimidate?
The InChIKey is ZFTKXQJEGXQUDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H35NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)18-15-12-13-16-23(20,21)22;/h2-16H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium N-(4-sulfobutyl)tridecanimidate?
sodium N-(4-sulfobutyl)tridecanimidate has a molecular weight of 371.52 g/mol, XLogP of 0.73, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(4-sulfobutyl)tridecanimidate is sourced from PubChem (CID 101284390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).