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

C29H60N2O2S — CID 170086666

IUPACmethyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate
SMILESCCCCCCCCCCCSN(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC
InChIInChI=1S/C29H60N2O2S/c1-6-8-10-12-14-15-17-19-21-26-34-31(25-22-24-30(3)4)28(27-29(32)33-5)23-20-18-16-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyIZIRULZCVQHWMC-UHFFFAOYSA-N
MW500.88 g/mol
LogP8.49
Rot. Bonds26

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

methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate (PubChem CID 170086666) has the molecular formula C29H60N2O2S and a molecular weight of 500.88 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate
PubChem CID170086666
Molecular FormulaC29H60N2O2S
Molecular Weight500.88 g/mol
Exact Mass500.44
IUPAC Namemethyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate
SMILESCCCCCCCCCCCSN(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC
InChIInChI=1S/C29H60N2O2S/c1-6-8-10-12-14-15-17-19-21-26-34-31(25-22-24-30(3)4)28(27-29(32)33-5)23-20-18-16-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyIZIRULZCVQHWMC-UHFFFAOYSA-N
XLogP8.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate
CID 175930970
3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate
CID 175930984
methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
CID 175930998
methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate
CID 175930960
propyl 3-(dimethylamino)dodecanoate
CID 174840003
methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate
CID 135134931
methyl 3-nonylsulfanylbutanoate
CID 66115524
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl 3,3-bis(pentylsulfanyl)propanoate
CID 171487312
methyl 3-methylnonadecanoate
CID 71374081
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid
CID 169107453
methyl 3-ethyldecanoate
CID 154021576

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate (CID 170086666) is methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate is CCCCCCCCCCCSN(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC.
What is the InChIKey of methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate?
The InChIKey is IZIRULZCVQHWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2O2S/c1-6-8-10-12-14-15-17-19-21-26-34-31(25-22-24-30(3)4)28(27-29(32)33-5)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-undecylsulfanylamino]dodecanoate?
methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate has a molecular weight of 500.88 g/mol, XLogP of 8.49, 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-undecylsulfanylamino]dodecanoate is sourced from PubChem (CID 170086666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).