1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide

C35H66Br2N4S2 — CID 175686231

IUPAC1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide
SMILESCCCCCCCCCCC(CSCCCSCC(CCCCCCCCCC)n1cc[n+](C)c1)n1cc[n+](C)c1.[Br-].[Br-]
InChIInChI=1S/C35H66N4S2.2BrH/c1-5-7-9-11-13-15-17-19-22-34(38-26-24-36(3)32-38)30-40-28-21-29-41-31-35(39-27-25-37(4)33-39)23-20-18-16-14-12-10-8-6-2;;/h24-27,32-35H,5-23,28-31H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXXUBTAXVHRHEHD-UHFFFAOYSA-L
MW766.88 g/mol
LogP3.65
Rot. Bonds28

About 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide

1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide (PubChem CID 175686231) has the molecular formula C35H66Br2N4S2 and a molecular weight of 766.88 g/mol. Its IUPAC name is 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide.

Molecular Properties

Compound Name1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide
PubChem CID175686231
Molecular FormulaC35H66Br2N4S2
Molecular Weight766.88 g/mol
Exact Mass764.31
IUPAC Name1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide
SMILESCCCCCCCCCCC(CSCCCSCC(CCCCCCCCCC)n1cc[n+](C)c1)n1cc[n+](C)c1.[Br-].[Br-]
InChIInChI=1S/C35H66N4S2.2BrH/c1-5-7-9-11-13-15-17-19-22-34(38-26-24-36(3)32-38)30-40-28-21-29-41-31-35(39-27-25-37(4)33-39)23-20-18-16-14-12-10-8-6-2;;/h24-27,32-35H,5-23,28-31H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXXUBTAXVHRHEHD-UHFFFAOYSA-L
XLogP3.65
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.88
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
CID 102360501
1-(2-heptadecylicosyl)-3-methylimidazol-3-ium
CID 24812395
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium
CID 102360168
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
CID 44597161
trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate
CID 175193429

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide?
The IUPAC name of 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide (CID 175686231) is 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide.
What is the SMILES notation for 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide?
The canonical SMILES for 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide is CCCCCCCCCCC(CSCCCSCC(CCCCCCCCCC)n1cc[n+](C)c1)n1cc[n+](C)c1.[Br-].[Br-].
What is the InChIKey of 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide?
The InChIKey is XXUBTAXVHRHEHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H66N4S2.2BrH/c1-5-7-9-11-13-15-17-19-22-34(38-26-24-36(3)32-38)30-40-28-21-29-41-31-35(39-27-25-37(4)33-39)23-20-18-16-14-12-10-8-6-2;;/h24-27,32-35H,5-23,28-31H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide?
1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide has a molecular weight of 766.88 g/mol, XLogP of 3.65, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide is sourced from PubChem (CID 175686231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).