sodium N-(2-sulfoethyl)heptadecanimidate

C19H38NNaO4S — CID 101283128

IUPACsodium N-(2-sulfoethyl)heptadecanimidate
SMILESCCCCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C19H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25(22,23)24;/h2-18H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
InChIKeyKXXPMNUHFGLROQ-UHFFFAOYSA-M
MW399.57 g/mol
LogP1.51
Rot. Bonds18

About sodium N-(2-sulfoethyl)heptadecanimidate

sodium N-(2-sulfoethyl)heptadecanimidate (PubChem CID 101283128) has the molecular formula C19H38NNaO4S and a molecular weight of 399.57 g/mol. Its IUPAC name is sodium N-(2-sulfoethyl)heptadecanimidate.

Molecular Properties

Compound Namesodium N-(2-sulfoethyl)heptadecanimidate
PubChem CID101283128
Molecular FormulaC19H38NNaO4S
Molecular Weight399.57 g/mol
Exact Mass399.24
IUPAC Namesodium N-(2-sulfoethyl)heptadecanimidate
SMILESCCCCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C19H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25(22,23)24;/h2-18H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
InChIKeyKXXPMNUHFGLROQ-UHFFFAOYSA-M
XLogP1.51
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 51.51
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-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
sodium N-(4-sulfobutyl)octanimidate
CID 101284371
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate
CID 101283145

Frequently Asked Questions

What is the IUPAC name of sodium N-(2-sulfoethyl)heptadecanimidate?
The IUPAC name of sodium N-(2-sulfoethyl)heptadecanimidate (CID 101283128) is sodium N-(2-sulfoethyl)heptadecanimidate.
What is the SMILES notation for sodium N-(2-sulfoethyl)heptadecanimidate?
The canonical SMILES for sodium N-(2-sulfoethyl)heptadecanimidate is CCCCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium N-(2-sulfoethyl)heptadecanimidate?
The InChIKey is KXXPMNUHFGLROQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25(22,23)24;/h2-18H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium N-(2-sulfoethyl)heptadecanimidate?
sodium N-(2-sulfoethyl)heptadecanimidate has a molecular weight of 399.57 g/mol, XLogP of 1.51, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-sulfoethyl)heptadecanimidate is sourced from PubChem (CID 101283128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).