sodium N-(4-sulfobutyl)heptadecanimidate

C21H42NNaO4S — CID 101284406

IUPACsodium N-(4-sulfobutyl)heptadecanimidate
SMILESCCCCCCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C21H43NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)22-19-16-17-20-27(24,25)26;/h2-20H2,1H3,(H,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyXIKPDZSDLRUTAD-UHFFFAOYSA-M
MW427.63 g/mol
LogP2.29
Rot. Bonds20

About sodium N-(4-sulfobutyl)heptadecanimidate

sodium N-(4-sulfobutyl)heptadecanimidate (PubChem CID 101284406) has the molecular formula C21H42NNaO4S and a molecular weight of 427.63 g/mol. Its IUPAC name is sodium N-(4-sulfobutyl)heptadecanimidate.

Molecular Properties

Compound Namesodium N-(4-sulfobutyl)heptadecanimidate
PubChem CID101284406
Molecular FormulaC21H42NNaO4S
Molecular Weight427.63 g/mol
Exact Mass427.27
IUPAC Namesodium N-(4-sulfobutyl)heptadecanimidate
SMILESCCCCCCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C21H43NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)22-19-16-17-20-27(24,25)26;/h2-20H2,1H3,(H,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyXIKPDZSDLRUTAD-UHFFFAOYSA-M
XLogP2.29
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 52.29
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
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)nonadecanimidate
CID 101283135
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
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)heptadecanimidate?
The IUPAC name of sodium N-(4-sulfobutyl)heptadecanimidate (CID 101284406) is sodium N-(4-sulfobutyl)heptadecanimidate.
What is the SMILES notation for sodium N-(4-sulfobutyl)heptadecanimidate?
The canonical SMILES for sodium N-(4-sulfobutyl)heptadecanimidate is CCCCCCCCCCCCCCCC/C([O-])=N/CCCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium N-(4-sulfobutyl)heptadecanimidate?
The InChIKey is XIKPDZSDLRUTAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H43NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)22-19-16-17-20-27(24,25)26;/h2-20H2,1H3,(H,22,23)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium N-(4-sulfobutyl)heptadecanimidate?
sodium N-(4-sulfobutyl)heptadecanimidate has a molecular weight of 427.63 g/mol, XLogP of 2.29, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(4-sulfobutyl)heptadecanimidate is sourced from PubChem (CID 101284406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).