azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate

C37H71NO3S — CID 172838159

IUPACazane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)OCCCCCCCCCCCCCCCC(C)(C)C.N
InChIInChI=1S/C37H68O3S.H3N/c1-5-6-7-8-9-10-16-19-22-25-30-35-31-26-27-32-36(35)41(38,39)40-34-29-24-21-18-15-13-11-12-14-17-20-23-28-33-37(2,3)4;/h26-27,31-32H,5-25,28-30,33-34H2,1-4H3;1H3
InChIKeyWKZHREGARLAXKQ-UHFFFAOYSA-N
MW610.05 g/mol
LogP12.52
Rot. Bonds28

About azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate

azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate (PubChem CID 172838159) has the molecular formula C37H71NO3S and a molecular weight of 610.05 g/mol. Its IUPAC name is azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate.

Molecular Properties

Compound Nameazane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate
PubChem CID172838159
Molecular FormulaC37H71NO3S
Molecular Weight610.05 g/mol
Exact Mass609.52
IUPAC Nameazane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)OCCCCCCCCCCCCCCCC(C)(C)C.N
InChIInChI=1S/C37H68O3S.H3N/c1-5-6-7-8-9-10-16-19-22-25-30-35-31-26-27-32-36(35)41(38,39)40-34-29-24-21-18-15-13-11-12-14-17-20-23-28-33-37(2,3)4;/h26-27,31-32H,5-25,28-30,33-34H2,1-4H3;1H3
InChIKeyWKZHREGARLAXKQ-UHFFFAOYSA-N
XLogP12.52
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.05
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyloctyl 2-(7-methyloctyl)benzenesulfonate
CID 174325907
CID 172837801
CID 172837801
tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 173257865
CID 173257865
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
tetracosyl naphthalene-1-sulfonate
CID 158617627
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
tert-butyl 2-butylbenzenesulfonate
CID 140976068

Frequently Asked Questions

What is the IUPAC name of azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate?
The IUPAC name of azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate (CID 172838159) is azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate.
What is the SMILES notation for azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate?
The canonical SMILES for azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccccc1S(=O)(=O)OCCCCCCCCCCCCCCCC(C)(C)C.N.
What is the InChIKey of azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate?
The InChIKey is WKZHREGARLAXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O3S.H3N/c1-5-6-7-8-9-10-16-19-22-25-30-35-31-26-27-32-36(35)41(38,39)40-34-29-24-21-18-15-13-11-12-14-17-20-23-28-33-37(2,3)4;/h26-27,31-32H,5-25,28-30,33-34H2,1-4H3;1H3.
What are the key properties of azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate?
azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate has a molecular weight of 610.05 g/mol, XLogP of 12.52, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate is sourced from PubChem (CID 172838159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).