2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid

C23H39NO3S — CID 20555550

IUPAC2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid
SMILESC=Cc1ccccc1CN(CCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C23H39NO3S/c1-3-5-6-7-8-9-10-11-12-15-18-24(19-20-28(25,26)27)21-23-17-14-13-16-22(23)4-2/h4,13-14,16-17H,2-3,5-12,15,18-21H2,1H3,(H,25,26,27)
InChIKeyDOLQRFROBQKQIA-UHFFFAOYSA-N
MW409.64 g/mol
LogP5.94
Rot. Bonds17

About 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid

2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid (PubChem CID 20555550) has the molecular formula C23H39NO3S and a molecular weight of 409.64 g/mol. Its IUPAC name is 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid
PubChem CID20555550
Molecular FormulaC23H39NO3S
Molecular Weight409.64 g/mol
Exact Mass409.27
IUPAC Name2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid
SMILESC=Cc1ccccc1CN(CCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C23H39NO3S/c1-3-5-6-7-8-9-10-11-12-15-18-24(19-20-28(25,26)27)21-23-17-14-13-16-22(23)4-2/h4,13-14,16-17H,2-3,5-12,15,18-21H2,1H3,(H,25,26,27)
InChIKeyDOLQRFROBQKQIA-UHFFFAOYSA-N
XLogP5.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
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

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Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid (CID 20555550) is 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid is C=Cc1ccccc1CN(CCCCCCCCCCCC)CCS(=O)(=O)O.
What is the InChIKey of 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid?
The InChIKey is DOLQRFROBQKQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3S/c1-3-5-6-7-8-9-10-11-12-15-18-24(19-20-28(25,26)27)21-23-17-14-13-16-22(23)4-2/h4,13-14,16-17H,2-3,5-12,15,18-21H2,1H3,(H,25,26,27).
What are the key properties of 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid?
2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid has a molecular weight of 409.64 g/mol, XLogP of 5.94, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid is sourced from PubChem (CID 20555550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).