3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid

C32H68N2O6S2 — CID 102039556

IUPAC3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
SMILESCCCCCCCCCCCCN(CCCS(=O)(=O)O)CCN(CCCCCCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C32H68N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-25-33(27-23-31-41(35,36)37)29-30-34(28-24-32-42(38,39)40)26-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,36,37)(H,38,39,40)
InChIKeyWIRRZYZAAPBQJC-UHFFFAOYSA-N
MW641.04 g/mol
LogP7.99
Rot. Bonds33

About 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid

3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid (PubChem CID 102039556) has the molecular formula C32H68N2O6S2 and a molecular weight of 641.04 g/mol. Its IUPAC name is 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
PubChem CID102039556
Molecular FormulaC32H68N2O6S2
Molecular Weight641.04 g/mol
Exact Mass640.45
IUPAC Name3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
SMILESCCCCCCCCCCCCN(CCCS(=O)(=O)O)CCN(CCCCCCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C32H68N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-25-33(27-23-31-41(35,36)37)29-30-34(28-24-32-42(38,39)40)26-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,36,37)(H,38,39,40)
InChIKeyWIRRZYZAAPBQJC-UHFFFAOYSA-N
XLogP7.99
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.04
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dihexylhexan-1-amine;sulfuric acid
CID 172853690
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
decane-1-sulfonic acid
CID 157391186
2-[hexadecyl(sulfo)amino]ethanesulfonic acid
CID 22556426
disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
CID 102207374
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
CID 87263567
CID 87263567
copper;dodecane-1-sulfonic acid
CID 87837218
azane;octadecane-1-sulfonic acid
CID 173437409

Frequently Asked Questions

What is the IUPAC name of 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid (CID 102039556) is 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid is CCCCCCCCCCCCN(CCCS(=O)(=O)O)CCN(CCCCCCCCCCCC)CCCS(=O)(=O)O.
What is the InChIKey of 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid?
The InChIKey is WIRRZYZAAPBQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-25-33(27-23-31-41(35,36)37)29-30-34(28-24-32-42(38,39)40)26-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,36,37)(H,38,39,40).
What are the key properties of 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid?
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid has a molecular weight of 641.04 g/mol, XLogP of 7.99, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 102039556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).