12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid

C45H93NO3S — CID 87353892

IUPAC12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)(C(C)(C)N)C(CCCCCCCCCC)(CCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C45H93NO3S/c1-7-11-15-19-23-27-31-35-39-44(43(5,6)46,40-36-32-28-24-20-16-12-8-2)45(50(47,48)49,41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4/h7-42,46H2,1-6H3,(H,47,48,49)
InChIKeyGMXGHDQISNMMMQ-UHFFFAOYSA-N
MW728.31 g/mol
LogP15.46
Rot. Bonds39

About 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid

12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid (PubChem CID 87353892) has the molecular formula C45H93NO3S and a molecular weight of 728.31 g/mol. Its IUPAC name is 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid.

Molecular Properties

Compound Name12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid
PubChem CID87353892
Molecular FormulaC45H93NO3S
Molecular Weight728.31 g/mol
Exact Mass727.69
IUPAC Name12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)(C(C)(C)N)C(CCCCCCCCCC)(CCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C45H93NO3S/c1-7-11-15-19-23-27-31-35-39-44(43(5,6)46,40-36-32-28-24-20-16-12-8-2)45(50(47,48)49,41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4/h7-42,46H2,1-6H3,(H,47,48,49)
InChIKeyGMXGHDQISNMMMQ-UHFFFAOYSA-N
XLogP15.46
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.31
LogP ≤ 515.46
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid?
The IUPAC name of 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid (CID 87353892) is 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid.
What is the SMILES notation for 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid?
The canonical SMILES for 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid is CCCCCCCCCCC(CCCCCCCCCC)(C(C)(C)N)C(CCCCCCCCCC)(CCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid?
The InChIKey is GMXGHDQISNMMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93NO3S/c1-7-11-15-19-23-27-31-35-39-44(43(5,6)46,40-36-32-28-24-20-16-12-8-2)45(50(47,48)49,41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4/h7-42,46H2,1-6H3,(H,47,48,49).
What are the key properties of 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid?
12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid has a molecular weight of 728.31 g/mol, XLogP of 15.46, 39 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid is sourced from PubChem (CID 87353892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).