sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate

C22H38NNaO3S — CID 45049445

IUPACsodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate
SMILESCCCCCCCCCCCCN(CCCS(=O)(=O)[O-])c1cccc(C)c1.[Na+]
InChIInChI=1S/C22H39NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-17-23(18-14-19-27(24,25)26)22-16-13-15-21(2)20-22;/h13,15-16,20H,3-12,14,17-19H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyYLXUADHTVFHQHX-UHFFFAOYSA-M
MW419.61 g/mol
LogP2.66
Rot. Bonds16

About sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate

sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate (PubChem CID 45049445) has the molecular formula C22H38NNaO3S and a molecular weight of 419.61 g/mol. Its IUPAC name is sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate
PubChem CID45049445
Molecular FormulaC22H38NNaO3S
Molecular Weight419.61 g/mol
Exact Mass419.25
IUPAC Namesodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate
SMILESCCCCCCCCCCCCN(CCCS(=O)(=O)[O-])c1cccc(C)c1.[Na+]
InChIInChI=1S/C22H39NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-17-23(18-14-19-27(24,25)26)22-16-13-15-21(2)20-22;/h13,15-16,20H,3-12,14,17-19H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyYLXUADHTVFHQHX-UHFFFAOYSA-M
XLogP2.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N,N-dibutyl-3-methylaniline
CID 15332677
sodium;hydride;4-[3-methyl-N-(4-sulfobutyl)anilino]butane-1-sulfonic acid
CID 173257441
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
sodium 3-(N-ethylanilino)propane-1-sulfonate
CID 23685294
N'-butyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 43136076
CID 138691667
CID 138691667
disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
CID 102207374
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
3-(dioctylamino)phenol
CID 15734569
sodium;benzene;dodecane-1-sulfonate
CID 87709853
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434
3-(dihexylamino)benzoic acid
CID 139785875

Frequently Asked Questions

What is the IUPAC name of sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate?
The IUPAC name of sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate (CID 45049445) is sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate is CCCCCCCCCCCCN(CCCS(=O)(=O)[O-])c1cccc(C)c1.[Na+].
What is the InChIKey of sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate?
The InChIKey is YLXUADHTVFHQHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H39NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-17-23(18-14-19-27(24,25)26)22-16-13-15-21(2)20-22;/h13,15-16,20H,3-12,14,17-19H2,1-2H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate?
sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate has a molecular weight of 419.61 g/mol, XLogP of 2.66, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate is sourced from PubChem (CID 45049445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).