N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid

C32H59NO3S — CID 146593126

IUPACN,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)O)cc1.CCCCCCCCN(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51N.C8H8O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-7-3-5-8(6-4-7)12(9,10)11/h4-24H2,1-3H3;2-6H,1H2,(H,9,10,11)
InChIKeyXRIMHSBAFPKEPB-UHFFFAOYSA-N
MW537.90 g/mol
LogP9.95
Rot. Bonds23

About N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid

N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid (PubChem CID 146593126) has the molecular formula C32H59NO3S and a molecular weight of 537.90 g/mol. Its IUPAC name is N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid.

Molecular Properties

Compound NameN,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid
PubChem CID146593126
Molecular FormulaC32H59NO3S
Molecular Weight537.90 g/mol
Exact Mass537.42
IUPAC NameN,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)O)cc1.CCCCCCCCN(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51N.C8H8O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-7-3-5-8(6-4-7)12(9,10)11/h4-24H2,1-3H3;2-6H,1H2,(H,9,10,11)
InChIKeyXRIMHSBAFPKEPB-UHFFFAOYSA-N
XLogP9.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.90
LogP ≤ 59.95
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

4-ethenylbenzenesulfonic acid;methanol
CID 172742090
N-dodecyl-N-[(4-ethenylphenyl)methyl]dodecan-1-amine
CID 14420666
N-[(4-ethenylphenyl)methyl]-N-nonylnonan-1-amine
CID 14420661
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid
CID 88515557
4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole
CID 175397953
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
N,N-dihexylhexan-1-amine;sulfuric acid
CID 172853690
4-(dioctadecylcarbamoyl)benzenesulfonic acid
CID 126642687
N,N-dibutylbutan-1-amine;ethenesulfonic acid
CID 87668144
4-ethenylbenzenesulfonamide;4-ethenylbenzenesulfonic acid
CID 88633665
4-[2-(octylamino)ethenyl]benzenesulfonic acid
CID 175006193
benzenesulfonic acid;nonane
CID 158294552

Frequently Asked Questions

What is the IUPAC name of N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid?
The IUPAC name of N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid (CID 146593126) is N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid.
What is the SMILES notation for N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid?
The canonical SMILES for N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid is C=Cc1ccc(S(=O)(=O)O)cc1.CCCCCCCCN(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid?
The InChIKey is XRIMHSBAFPKEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C8H8O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-7-3-5-8(6-4-7)12(9,10)11/h4-24H2,1-3H3;2-6H,1H2,(H,9,10,11).
What are the key properties of N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid?
N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid has a molecular weight of 537.90 g/mol, XLogP of 9.95, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid is sourced from PubChem (CID 146593126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).