cyclohexanamine;2-dodecylbenzenesulfonic acid

C24H43NO3S — CID 71361395

IUPACcyclohexanamine;2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.NC1CCCCC1
InChIInChI=1S/C18H30O3S.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;7-6-4-2-1-3-5-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,1-5,7H2
InChIKeyBANNSPXJOVNNNB-UHFFFAOYSA-N
MW425.68 g/mol
LogP6.67
Rot. Bonds12

About cyclohexanamine;2-dodecylbenzenesulfonic acid

cyclohexanamine;2-dodecylbenzenesulfonic acid (PubChem CID 71361395) has the molecular formula C24H43NO3S and a molecular weight of 425.68 g/mol. Its IUPAC name is cyclohexanamine;2-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Namecyclohexanamine;2-dodecylbenzenesulfonic acid
PubChem CID71361395
Molecular FormulaC24H43NO3S
Molecular Weight425.68 g/mol
Exact Mass425.30
IUPAC Namecyclohexanamine;2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.NC1CCCCC1
InChIInChI=1S/C18H30O3S.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;7-6-4-2-1-3-5-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,1-5,7H2
InChIKeyBANNSPXJOVNNNB-UHFFFAOYSA-N
XLogP6.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;2-dodecylbenzenesulfonic acid?
The IUPAC name of cyclohexanamine;2-dodecylbenzenesulfonic acid (CID 71361395) is cyclohexanamine;2-dodecylbenzenesulfonic acid.
What is the SMILES notation for cyclohexanamine;2-dodecylbenzenesulfonic acid?
The canonical SMILES for cyclohexanamine;2-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;2-dodecylbenzenesulfonic acid?
The InChIKey is BANNSPXJOVNNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C6H13N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;7-6-4-2-1-3-5-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,1-5,7H2.
What are the key properties of cyclohexanamine;2-dodecylbenzenesulfonic acid?
cyclohexanamine;2-dodecylbenzenesulfonic acid has a molecular weight of 425.68 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;2-dodecylbenzenesulfonic acid is sourced from PubChem (CID 71361395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).