2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate

C44H90N2O4S — CID 169107614

IUPAC2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate
SMILESCCCCCCCCCCCS(=O)(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H90N2O4S/c1-7-11-15-19-22-23-25-28-32-39-51(48,49)46(38-33-37-45(5)6)43(36-31-27-24-20-16-12-8-2)40-44(47)50-41-42(34-29-18-14-10-4)35-30-26-21-17-13-9-3/h42-43H,7-41H2,1-6H3
InChIKeyKIWBUFXSHQDAKF-UHFFFAOYSA-N
MW743.28 g/mol
LogP12.88
Rot. Bonds40

About 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate

2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate (PubChem CID 169107614) has the molecular formula C44H90N2O4S and a molecular weight of 743.28 g/mol. Its IUPAC name is 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate.

Molecular Properties

Compound Name2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate
PubChem CID169107614
Molecular FormulaC44H90N2O4S
Molecular Weight743.28 g/mol
Exact Mass742.66
IUPAC Name2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate
SMILESCCCCCCCCCCCS(=O)(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C44H90N2O4S/c1-7-11-15-19-22-23-25-28-32-39-51(48,49)46(38-33-37-45(5)6)43(36-31-27-24-20-16-12-8-2)40-44(47)50-41-42(34-29-18-14-10-4)35-30-26-21-17-13-9-3/h42-43H,7-41H2,1-6H3
InChIKeyKIWBUFXSHQDAKF-UHFFFAOYSA-N
XLogP12.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.28
LogP ≤ 512.88
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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Related Compounds

methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-octylsulfonylamino]dodecanoate
CID 175930998
3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate
CID 175930984
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
CID 169107676
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
2-decyltetradecyl propanoate
CID 160958817
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
CID 164724530
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate?
The IUPAC name of 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate (CID 169107614) is 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate.
What is the SMILES notation for 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate?
The canonical SMILES for 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate is CCCCCCCCCCCS(=O)(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate?
The InChIKey is KIWBUFXSHQDAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90N2O4S/c1-7-11-15-19-22-23-25-28-32-39-51(48,49)46(38-33-37-45(5)6)43(36-31-27-24-20-16-12-8-2)40-44(47)50-41-42(34-29-18-14-10-4)35-30-26-21-17-13-9-3/h42-43H,7-41H2,1-6H3.
What are the key properties of 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate?
2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate has a molecular weight of 743.28 g/mol, XLogP of 12.88, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 3-[3-(dimethylamino)propyl-undecylsulfonylamino]dodecanoate is sourced from PubChem (CID 169107614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).