3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate

C67H138N4O8S2 — CID 175930984

IUPAC3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)O)N(CCCN(C)C)S(=O)(=O)CC(CCCCCC)CCCCCCCC.CCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C34H70N2O4S.C33H68N2O4S/c1-7-10-13-16-18-20-23-27-33(30-34(37)40-6)36(29-24-28-35(4)5)41(38,39)31-32(25-21-15-12-9-3)26-22-19-17-14-11-8-2;1-6-9-12-15-17-19-22-26-32(29-33(36)37)35(28-23-27-34(4)5)40(38,39)30-31(24-20-14-11-8-3)25-21-18-16-13-10-7-2/h32-33H,7-31H2,1-6H3;31-32H,6-30H2,1-5H3,(H,36,37)
InChIKeySKLRKRGBBIKHJI-UHFFFAOYSA-N
MW1191.99 g/mol
LogP17.87
Rot. Bonds60

About 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate

3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate (PubChem CID 175930984) has the molecular formula C67H138N4O8S2 and a molecular weight of 1191.99 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate
PubChem CID175930984
Molecular FormulaC67H138N4O8S2
Molecular Weight1191.99 g/mol
Exact Mass1191.00
IUPAC Name3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)O)N(CCCN(C)C)S(=O)(=O)CC(CCCCCC)CCCCCCCC.CCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C34H70N2O4S.C33H68N2O4S/c1-7-10-13-16-18-20-23-27-33(30-34(37)40-6)36(29-24-28-35(4)5)41(38,39)31-32(25-21-15-12-9-3)26-22-19-17-14-11-8-2;1-6-9-12-15-17-19-22-26-32(29-33(36)37)35(28-23-27-34(4)5)40(38,39)30-31(24-20-14-11-8-3)25-21-18-16-13-10-7-2/h32-33H,7-31H2,1-6H3;31-32H,6-30H2,1-5H3,(H,36,37)
InChIKeySKLRKRGBBIKHJI-UHFFFAOYSA-N
XLogP17.87
TPSA144.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds60
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.99
LogP ≤ 517.87
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
methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
CID 175930998
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate
CID 175930970
methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate
CID 170086666
methyl 3-ethyldecanoate
CID 154021576
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid
CID 169107453
methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate
CID 175930960
methyl (3S)-3-aminotetradecanoate
CID 162514819
3-(dimethylamino)heptanoic acid
CID 64527773
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate?
The IUPAC name of 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate (CID 175930984) is 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate?
The canonical SMILES for 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate is CCCCCCCCCC(CC(=O)O)N(CCCN(C)C)S(=O)(=O)CC(CCCCCC)CCCCCCCC.CCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)S(=O)(=O)CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate?
The InChIKey is SKLRKRGBBIKHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N2O4S.C33H68N2O4S/c1-7-10-13-16-18-20-23-27-33(30-34(37)40-6)36(29-24-28-35(4)5)41(38,39)31-32(25-21-15-12-9-3)26-22-19-17-14-11-8-2;1-6-9-12-15-17-19-22-26-32(29-33(36)37)35(28-23-27-34(4)5)40(38,39)30-31(24-20-14-11-8-3)25-21-18-16-13-10-7-2/h32-33H,7-31H2,1-6H3;31-32H,6-30H2,1-5H3,(H,36,37).
What are the key properties of 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate?
3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate has a molecular weight of 1191.99 g/mol, XLogP of 17.87, 60 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate is sourced from PubChem (CID 175930984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).