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

C29H60N2O4S — CID 169107441

IUPACmethyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate
SMILESCCCCCCCCCCCS(=O)(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC
InChIInChI=1S/C29H60N2O4S/c1-6-8-10-12-14-15-17-19-21-26-36(33,34)31(25-22-24-30(3)4)28(27-29(32)35-5)23-20-18-16-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyAGVTVTNELXJNAF-UHFFFAOYSA-N
MW532.88 g/mol
LogP7.17
Rot. Bonds26

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

methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate (PubChem CID 169107441) has the molecular formula C29H60N2O4S and a molecular weight of 532.88 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate
PubChem CID169107441
Molecular FormulaC29H60N2O4S
Molecular Weight532.88 g/mol
Exact Mass532.43
IUPAC Namemethyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate
SMILESCCCCCCCCCCCS(=O)(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC
InChIInChI=1S/C29H60N2O4S/c1-6-8-10-12-14-15-17-19-21-26-36(33,34)31(25-22-24-30(3)4)28(27-29(32)35-5)23-20-18-16-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyAGVTVTNELXJNAF-UHFFFAOYSA-N
XLogP7.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 57.17
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-undecylsulfonylamino]dodecanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate (CID 169107441) is methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate is CCCCCCCCCCCS(=O)(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC.
What is the InChIKey of methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate?
The InChIKey is AGVTVTNELXJNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2O4S/c1-6-8-10-12-14-15-17-19-21-26-36(33,34)31(25-22-24-30(3)4)28(27-29(32)35-5)23-20-18-16-13-11-9-7-2/h28H,6-27H2,1-5H3.
What are the key properties of methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate?
methyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate has a molecular weight of 532.88 g/mol, XLogP of 7.17, 26 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-undecylsulfonylamino]dodecanoate is sourced from PubChem (CID 169107441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).