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

C44H92N4O6S — CID 175930998

IUPACmethyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CCCCCCCC.CCCCCCCCCC(CC(=O)OC)NCCCN(C)C
InChIInChI=1S/C26H54N2O4S.C18H38N2O2/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;1-5-6-7-8-9-10-11-13-17(16-18(21)22-4)19-14-12-15-20(2)3/h25H,6-24H2,1-5H3;17,19H,5-16H2,1-4H3
InChIKeyNHGUHMYYYFIJCB-UHFFFAOYSA-N
MW805.31 g/mol
LogP9.60
Rot. Bonds38

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

methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate (PubChem CID 175930998) has the molecular formula C44H92N4O6S and a molecular weight of 805.31 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
PubChem CID175930998
Molecular FormulaC44H92N4O6S
Molecular Weight805.31 g/mol
Exact Mass804.67
IUPAC Namemethyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CCCCCCCC.CCCCCCCCCC(CC(=O)OC)NCCCN(C)C
InChIInChI=1S/C26H54N2O4S.C18H38N2O2/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;1-5-6-7-8-9-10-11-13-17(16-18(21)22-4)19-14-12-15-20(2)3/h25H,6-24H2,1-5H3;17,19H,5-16H2,1-4H3
InChIKeyNHGUHMYYYFIJCB-UHFFFAOYSA-N
XLogP9.60
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.31
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate
CID 169107614
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-phenylmethoxycarbonylamino]dodecanoate
CID 175930960
2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
CID 169107676
methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate
CID 170086666
3-[3-(dimethylamino)propylamino]dodecan-1-ol
CID 169107448
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate
CID 175930970
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
[2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227093
1-O-[2-[3-(dimethylamino)propylamino]-3-(8-oxo-8-undecan-3-yloxyoctanoyl)oxypropyl] 8-O-undecan-3-yl octanedioate
CID 170657201
1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
CID 170657145

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate (CID 175930998) is methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate is CCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CCCCCCCC.CCCCCCCCCC(CC(=O)OC)NCCCN(C)C.
What is the InChIKey of methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate?
The InChIKey is NHGUHMYYYFIJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O4S.C18H38N2O2/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;1-5-6-7-8-9-10-11-13-17(16-18(21)22-4)19-14-12-15-20(2)3/h25H,6-24H2,1-5H3;17,19H,5-16H2,1-4H3.
What are the key properties of methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate?
methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate has a molecular weight of 805.31 g/mol, XLogP of 9.60, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate is sourced from PubChem (CID 175930998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).