cyclohexanamine;dodecyl benzenesulfonate

C24H43NO3S — CID 157303151

IUPACcyclohexanamine;dodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NC1CCCCC1
InChIInChI=1S/C18H30O3S.C6H13N/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;7-6-4-2-1-3-5-6/h11-13,15-16H,2-10,14,17H2,1H3;6H,1-5,7H2
InChIKeyBCDFMSOKCFGGOK-UHFFFAOYSA-N
MW425.68 g/mol
LogP6.59
Rot. Bonds13

About cyclohexanamine;dodecyl benzenesulfonate

cyclohexanamine;dodecyl benzenesulfonate (PubChem CID 157303151) has the molecular formula C24H43NO3S and a molecular weight of 425.68 g/mol. Its IUPAC name is cyclohexanamine;dodecyl benzenesulfonate.

Molecular Properties

Compound Namecyclohexanamine;dodecyl benzenesulfonate
PubChem CID157303151
Molecular FormulaC24H43NO3S
Molecular Weight425.68 g/mol
Exact Mass425.30
IUPAC Namecyclohexanamine;dodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NC1CCCCC1
InChIInChI=1S/C18H30O3S.C6H13N/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;7-6-4-2-1-3-5-6/h11-13,15-16H,2-10,14,17H2,1H3;6H,1-5,7H2
InChIKeyBCDFMSOKCFGGOK-UHFFFAOYSA-N
XLogP6.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 56.59
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

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;dodecyl benzenesulfonate?
The IUPAC name of cyclohexanamine;dodecyl benzenesulfonate (CID 157303151) is cyclohexanamine;dodecyl benzenesulfonate.
What is the SMILES notation for cyclohexanamine;dodecyl benzenesulfonate?
The canonical SMILES for cyclohexanamine;dodecyl benzenesulfonate is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;dodecyl benzenesulfonate?
The InChIKey is BCDFMSOKCFGGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C6H13N/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;7-6-4-2-1-3-5-6/h11-13,15-16H,2-10,14,17H2,1H3;6H,1-5,7H2.
What are the key properties of cyclohexanamine;dodecyl benzenesulfonate?
cyclohexanamine;dodecyl benzenesulfonate has a molecular weight of 425.68 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;dodecyl benzenesulfonate is sourced from PubChem (CID 157303151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).