methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate

C19H40N2O4S — CID 170086627

IUPACmethyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(C)(=O)=O
InChIInChI=1S/C19H40N2O4S/c1-6-7-8-9-10-11-12-14-18(17-19(22)25-4)21(26(5,23)24)16-13-15-20(2)3/h18H,6-17H2,1-5H3
InChIKeyPPBRIPDAMTWYKB-UHFFFAOYSA-N
MW392.61 g/mol
LogP3.27
Rot. Bonds16

About methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate

methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate (PubChem CID 170086627) has the molecular formula C19H40N2O4S and a molecular weight of 392.61 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate
PubChem CID170086627
Molecular FormulaC19H40N2O4S
Molecular Weight392.61 g/mol
Exact Mass392.27
IUPAC Namemethyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(C)(=O)=O
InChIInChI=1S/C19H40N2O4S/c1-6-7-8-9-10-11-12-14-18(17-19(22)25-4)21(26(5,23)24)16-13-15-20(2)3/h18H,6-17H2,1-5H3
InChIKeyPPBRIPDAMTWYKB-UHFFFAOYSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate (CID 170086627) is methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate is CCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(C)(=O)=O.
What is the InChIKey of methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate?
The InChIKey is PPBRIPDAMTWYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2O4S/c1-6-7-8-9-10-11-12-14-18(17-19(22)25-4)21(26(5,23)24)16-13-15-20(2)3/h18H,6-17H2,1-5H3.
What are the key properties of methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate?
methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate has a molecular weight of 392.61 g/mol, XLogP of 3.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)propyl-methylsulfonylamino]dodecanoate is sourced from PubChem (CID 170086627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).