1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid

C22H40N2O3S — CID 88793085

IUPAC1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid
SMILESCCCCCCCCCCCCN(c1ccc(N)c(C)c1)C(CC)S(=O)(=O)O
InChIInChI=1S/C22H40N2O3S/c1-4-6-7-8-9-10-11-12-13-14-17-24(22(5-2)28(25,26)27)20-15-16-21(23)19(3)18-20/h15-16,18,22H,4-14,17,23H2,1-3H3,(H,25,26,27)
InChIKeyDMSILHLFKGJKJM-UHFFFAOYSA-N
MW412.64 g/mol
LogP5.93
Rot. Bonds15

About 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid

1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid (PubChem CID 88793085) has the molecular formula C22H40N2O3S and a molecular weight of 412.64 g/mol. Its IUPAC name is 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid
PubChem CID88793085
Molecular FormulaC22H40N2O3S
Molecular Weight412.64 g/mol
Exact Mass412.28
IUPAC Name1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid
SMILESCCCCCCCCCCCCN(c1ccc(N)c(C)c1)C(CC)S(=O)(=O)O
InChIInChI=1S/C22H40N2O3S/c1-4-6-7-8-9-10-11-12-13-14-17-24(22(5-2)28(25,26)27)20-15-16-21(23)19(3)18-20/h15-16,18,22H,4-14,17,23H2,1-3H3,(H,25,26,27)
InChIKeyDMSILHLFKGJKJM-UHFFFAOYSA-N
XLogP5.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-N-ethyl-3-methylanilino)ethanol;sulfuric acid
CID 22245549
4-amino-3-methyl-N-pentyl-N-propan-2-ylbenzamide
CID 54905965
5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol
CID 18004351
4-amino-N,3-dimethyl-N-pentylbenzamide
CID 43294398
ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
CID 63423618
4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)benzene-1,4-diamine
CID 63402640
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid
CID 70415241
1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid
CID 88655563
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide
CID 88739196
4-amino-N,N-dibutyl-3-methylbenzamide
CID 28982328
ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid?
The IUPAC name of 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid (CID 88793085) is 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid.
What is the SMILES notation for 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid?
The canonical SMILES for 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid is CCCCCCCCCCCCN(c1ccc(N)c(C)c1)C(CC)S(=O)(=O)O.
What is the InChIKey of 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid?
The InChIKey is DMSILHLFKGJKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3S/c1-4-6-7-8-9-10-11-12-13-14-17-24(22(5-2)28(25,26)27)20-15-16-21(23)19(3)18-20/h15-16,18,22H,4-14,17,23H2,1-3H3,(H,25,26,27).
What are the key properties of 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid?
1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid has a molecular weight of 412.64 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-N-dodecyl-3-methylanilino)propane-1-sulfonic acid is sourced from PubChem (CID 88793085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).