2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine

C43H87NO2S4 — CID 170382432

IUPAC2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
SMILESCCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C43H87NO2S4/c1-5-7-9-11-15-21-27-35-47-40-49-37-29-23-17-13-19-25-32-43(45-39-42(46-43)31-34-44(3)4)33-26-20-14-18-24-30-38-50-41-48-36-28-22-16-12-10-8-6-2/h42H,5-41H2,1-4H3
InChIKeyFAHQEAIXSUCUGF-UHFFFAOYSA-N
MW778.44 g/mol
LogP14.86
Rot. Bonds41

About 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine

2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine (PubChem CID 170382432) has the molecular formula C43H87NO2S4 and a molecular weight of 778.44 g/mol. Its IUPAC name is 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
PubChem CID170382432
Molecular FormulaC43H87NO2S4
Molecular Weight778.44 g/mol
Exact Mass777.56
IUPAC Name2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
SMILESCCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C43H87NO2S4/c1-5-7-9-11-15-21-27-35-47-40-49-37-29-23-17-13-19-25-32-43(45-39-42(46-43)31-34-44(3)4)33-26-20-14-18-24-30-38-50-41-48-36-28-22-16-12-10-8-6-2/h42H,5-41H2,1-4H3
InChIKeyFAHQEAIXSUCUGF-UHFFFAOYSA-N
XLogP14.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.44
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
CID 166138282
2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 54596994
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125
2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 166138255
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
CID 134268658
N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine
CID 169169928
1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate
CID 171811955
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
N,N-dimethyl-2-[2-[5-[2-[[2-[(2-pentylcyclopropyl)methyl]-1-bicyclo[1.1.0]butanyl]methyl]cyclopropyl]pentyl]-2-[5-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]pentyl]-1,3-dioxolan-4-yl]ethanamine
CID 123354319
1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
CID 178079239

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine (CID 170382432) is 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine is CCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCN(C)C)O1.
What is the InChIKey of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The InChIKey is FAHQEAIXSUCUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87NO2S4/c1-5-7-9-11-15-21-27-35-47-40-49-37-29-23-17-13-19-25-32-43(45-39-42(46-43)31-34-44(3)4)33-26-20-14-18-24-30-38-50-41-48-36-28-22-16-12-10-8-6-2/h42H,5-41H2,1-4H3.
What are the key properties of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine has a molecular weight of 778.44 g/mol, XLogP of 14.86, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 170382432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).