azane;dodecyl benzenesulfonate

C18H39N3O3S — CID 172704339

IUPACazane;dodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.N.N.N
InChIInChI=1S/C18H30O3S.3H3N/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;/h11-13,15-16H,2-10,14,17H2,1H3;3*1H3
InChIKeyDJOBDEBAWNFTIX-UHFFFAOYSA-N
MW377.60 g/mol
LogP5.80
Rot. Bonds13

About azane;dodecyl benzenesulfonate

azane;dodecyl benzenesulfonate (PubChem CID 172704339) has the molecular formula C18H39N3O3S and a molecular weight of 377.60 g/mol. Its IUPAC name is azane;dodecyl benzenesulfonate.

Molecular Properties

Compound Nameazane;dodecyl benzenesulfonate
PubChem CID172704339
Molecular FormulaC18H39N3O3S
Molecular Weight377.60 g/mol
Exact Mass377.27
IUPAC Nameazane;dodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.N.N.N
InChIInChI=1S/C18H30O3S.3H3N/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;/h11-13,15-16H,2-10,14,17H2,1H3;3*1H3
InChIKeyDJOBDEBAWNFTIX-UHFFFAOYSA-N
XLogP5.80
TPSA148.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

azane;octyl benzenesulfonate
CID 166707039
azane;tetradecyl benzenesulfonate
CID 87099151
hexadecyl benzenesulfonate
CID 5238354
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
alumane;dodecyl benzenesulfonate
CID 173065737
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768

Frequently Asked Questions

What is the IUPAC name of azane;dodecyl benzenesulfonate?
The IUPAC name of azane;dodecyl benzenesulfonate (CID 172704339) is azane;dodecyl benzenesulfonate.
What is the SMILES notation for azane;dodecyl benzenesulfonate?
The canonical SMILES for azane;dodecyl benzenesulfonate is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.N.N.N.
What is the InChIKey of azane;dodecyl benzenesulfonate?
The InChIKey is DJOBDEBAWNFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.3H3N/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;/h11-13,15-16H,2-10,14,17H2,1H3;3*1H3.
What are the key properties of azane;dodecyl benzenesulfonate?
azane;dodecyl benzenesulfonate has a molecular weight of 377.60 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;dodecyl benzenesulfonate is sourced from PubChem (CID 172704339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).