bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate

C40H70N2O4S2+2 — CID 11586104

IUPACbis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
SMILESCCCCCCCCCCCC[n+]1csc(CCOC(=O)CCC(=O)OCCc2sc[n+](CCCCCCCCCCCC)c2C)c1C
InChIInChI=1S/C40H70N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-29-41-33-47-37(35(41)3)27-31-45-39(43)25-26-40(44)46-32-28-38-36(4)42(34-48-38)30-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3/q+2
InChIKeyDNXWDCDGOOGMBD-UHFFFAOYSA-N
MW707.14 g/mol
LogP10.50
Rot. Bonds31

About bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate

bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate (PubChem CID 11586104) has the molecular formula C40H70N2O4S2+2 and a molecular weight of 707.14 g/mol. Its IUPAC name is bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate.

Molecular Properties

Compound Namebis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
PubChem CID11586104
Molecular FormulaC40H70N2O4S2+2
Molecular Weight707.14 g/mol
Exact Mass706.48
IUPAC Namebis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
SMILESCCCCCCCCCCCC[n+]1csc(CCOC(=O)CCC(=O)OCCc2sc[n+](CCCCCCCCCCCC)c2C)c1C
InChIInChI=1S/C40H70N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-29-41-33-47-37(35(41)3)27-31-45-39(43)25-26-40(44)46-32-28-38-36(4)42(34-48-38)30-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3/q+2
InChIKeyDNXWDCDGOOGMBD-UHFFFAOYSA-N
XLogP10.50
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.14
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate
CID 101110761
bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
CID 10032494
dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate
CID 10952977
2-[3-[12-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide
CID 11479574
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
2-henicosanoyloxyethyl henicosanoate
CID 54483902
nonyl 3-hydroxypropanoate
CID 139821975
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095

Frequently Asked Questions

What is the IUPAC name of bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate?
The IUPAC name of bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate (CID 11586104) is bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate.
What is the SMILES notation for bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate?
The canonical SMILES for bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate is CCCCCCCCCCCC[n+]1csc(CCOC(=O)CCC(=O)OCCc2sc[n+](CCCCCCCCCCCC)c2C)c1C.
What is the InChIKey of bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate?
The InChIKey is DNXWDCDGOOGMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-29-41-33-47-37(35(41)3)27-31-45-39(43)25-26-40(44)46-32-28-38-36(4)42(34-48-38)30-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3/q+2.
What are the key properties of bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate?
bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate has a molecular weight of 707.14 g/mol, XLogP of 10.50, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate is sourced from PubChem (CID 11586104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).