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

C26H54N2O4S — CID 169107714

IUPACmethyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CCCCCCCC
InChIInChI=1S/C26H54N2O4S/c1-6-8-10-12-14-15-17-20-25(24-26(29)32-5)28(22-19-21-27(3)4)33(30,31)23-18-16-13-11-9-7-2/h25H,6-24H2,1-5H3
InChIKeyDKSUEWZNJYRSAG-UHFFFAOYSA-N
MW490.80 g/mol
LogP6.00
Rot. Bonds23

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

methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate (PubChem CID 169107714) has the molecular formula C26H54N2O4S and a molecular weight of 490.80 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
PubChem CID169107714
Molecular FormulaC26H54N2O4S
Molecular Weight490.80 g/mol
Exact Mass490.38
IUPAC Namemethyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CCCCCCCC
InChIInChI=1S/C26H54N2O4S/c1-6-8-10-12-14-15-17-20-25(24-26(29)32-5)28(22-19-21-27(3)4)33(30,31)23-18-16-13-11-9-7-2/h25H,6-24H2,1-5H3
InChIKeyDKSUEWZNJYRSAG-UHFFFAOYSA-N
XLogP6.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 56.00
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-octylsulfonylamino]dodecanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate (CID 169107714) is methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate is CCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CCCCCCCC.
What is the InChIKey of methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate?
The InChIKey is DKSUEWZNJYRSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O4S/c1-6-8-10-12-14-15-17-20-25(24-26(29)32-5)28(22-19-21-27(3)4)33(30,31)23-18-16-13-11-9-7-2/h25H,6-24H2,1-5H3.
What are the key properties of methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate?
methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate has a molecular weight of 490.80 g/mol, XLogP of 6.00, 23 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-octylsulfonylamino]dodecanoate is sourced from PubChem (CID 169107714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).