azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid

C26H49NO3S — CID 174502610

IUPACazane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C.N
InChIInChI=1S/C26H46O3S.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(3)21(2)23(4)26(24(25)5)30(27,28)29;/h6-20H2,1-5H3,(H,27,28,29);1H3
InChIKeyVRMGYUODTLUANE-UHFFFAOYSA-N
MW455.75 g/mol
LogP8.35
Rot. Bonds16

About azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid

azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid (PubChem CID 174502610) has the molecular formula C26H49NO3S and a molecular weight of 455.75 g/mol. Its IUPAC name is azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid
PubChem CID174502610
Molecular FormulaC26H49NO3S
Molecular Weight455.75 g/mol
Exact Mass455.34
IUPAC Nameazane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C.N
InChIInChI=1S/C26H46O3S.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(3)21(2)23(4)26(24(25)5)30(27,28)29;/h6-20H2,1-5H3,(H,27,28,29);1H3
InChIKeyVRMGYUODTLUANE-UHFFFAOYSA-N
XLogP8.35
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.75
LogP ≤ 58.35
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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Frequently Asked Questions

What is the IUPAC name of azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid?
The IUPAC name of azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid (CID 174502610) is azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid.
What is the SMILES notation for azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid?
The canonical SMILES for azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid is CCCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C.N.
What is the InChIKey of azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid?
The InChIKey is VRMGYUODTLUANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3S.H3N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(3)21(2)23(4)26(24(25)5)30(27,28)29;/h6-20H2,1-5H3,(H,27,28,29);1H3.
What are the key properties of azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid?
azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid has a molecular weight of 455.75 g/mol, XLogP of 8.35, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-hexadecyl-2,4,5,6-tetramethylbenzenesulfonic acid is sourced from PubChem (CID 174502610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).