N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate

C43H85NO4S — CID 172722261

IUPACN,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC=S(=O)=O.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C36H75N.C7H10O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-6(2)7(8)11-4-3-5-12(9)10/h4-36H2,1-3H3;5H,1,3-4H2,2H3
InChIKeyGREYAKFMRWJPAR-UHFFFAOYSA-N
MW712.22 g/mol
LogP13.23
Rot. Bonds37

About N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate

N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate (PubChem CID 172722261) has the molecular formula C43H85NO4S and a molecular weight of 712.22 g/mol. Its IUPAC name is N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate.

Molecular Properties

Compound NameN,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate
PubChem CID172722261
Molecular FormulaC43H85NO4S
Molecular Weight712.22 g/mol
Exact Mass711.62
IUPAC NameN,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC=S(=O)=O.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C36H75N.C7H10O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-6(2)7(8)11-4-3-5-12(9)10/h4-36H2,1-3H3;5H,1,3-4H2,2H3
InChIKeyGREYAKFMRWJPAR-UHFFFAOYSA-N
XLogP13.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.22
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(dipentylamino)ethyl 2-methylprop-2-enoate
CID 54255314
3-sulfonylpropyl 2-methylprop-2-enoate
CID 18466429
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
10-(diethylamino)decyl 2-methylprop-2-enoate
CID 88816088
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate?
The IUPAC name of N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate (CID 172722261) is N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate.
What is the SMILES notation for N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate?
The canonical SMILES for N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC=S(=O)=O.CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate?
The InChIKey is GREYAKFMRWJPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N.C7H10O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-6(2)7(8)11-4-3-5-12(9)10/h4-36H2,1-3H3;5H,1,3-4H2,2H3.
What are the key properties of N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate?
N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate has a molecular weight of 712.22 g/mol, XLogP of 13.23, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-didodecyldodecan-1-amine;3-sulfonylpropyl 2-methylprop-2-enoate is sourced from PubChem (CID 172722261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).