azane;henicosyl dodecane-1-sulfonate

C33H71NO3S — CID 175159978

IUPACazane;henicosyl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCC.N
InChIInChI=1S/C33H68O3S.H3N/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-36-37(34,35)33-31-29-27-25-14-12-10-8-6-4-2;/h3-33H2,1-2H3;1H3
InChIKeyNOUQXBACQHGVOJ-UHFFFAOYSA-N
MW562.00 g/mol
LogP11.85
Rot. Bonds32

About azane;henicosyl dodecane-1-sulfonate

azane;henicosyl dodecane-1-sulfonate (PubChem CID 175159978) has the molecular formula C33H71NO3S and a molecular weight of 562.00 g/mol. Its IUPAC name is azane;henicosyl dodecane-1-sulfonate.

Molecular Properties

Compound Nameazane;henicosyl dodecane-1-sulfonate
PubChem CID175159978
Molecular FormulaC33H71NO3S
Molecular Weight562.00 g/mol
Exact Mass561.52
IUPAC Nameazane;henicosyl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCC.N
InChIInChI=1S/C33H68O3S.H3N/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-36-37(34,35)33-31-29-27-25-14-12-10-8-6-4-2;/h3-33H2,1-2H3;1H3
InChIKeyNOUQXBACQHGVOJ-UHFFFAOYSA-N
XLogP11.85
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 511.85
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'}

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Related Compounds

tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
butyl pentane-1-sulfonate
CID 87956203
azane;undecyl 7-fluoroheptane-1-sulfonate
CID 175157459
azane;octadecyl 10-fluorodecane-1-sulfonate
CID 175159636
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
azane;undecyl 12-fluorododecane-1-sulfonate
CID 175529335
azane;henicosyl 10-fluorodecane-1-sulfonate
CID 175528920

Frequently Asked Questions

What is the IUPAC name of azane;henicosyl dodecane-1-sulfonate?
The IUPAC name of azane;henicosyl dodecane-1-sulfonate (CID 175159978) is azane;henicosyl dodecane-1-sulfonate.
What is the SMILES notation for azane;henicosyl dodecane-1-sulfonate?
The canonical SMILES for azane;henicosyl dodecane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCC.N.
What is the InChIKey of azane;henicosyl dodecane-1-sulfonate?
The InChIKey is NOUQXBACQHGVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O3S.H3N/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-36-37(34,35)33-31-29-27-25-14-12-10-8-6-4-2;/h3-33H2,1-2H3;1H3.
What are the key properties of azane;henicosyl dodecane-1-sulfonate?
azane;henicosyl dodecane-1-sulfonate has a molecular weight of 562.00 g/mol, XLogP of 11.85, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;henicosyl dodecane-1-sulfonate is sourced from PubChem (CID 175159978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).