10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide

C26H59Br3N2S — CID 142202245

IUPAC10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide
SMILESC[N+](C)(C)CCCCCCCCCCBr.C[N+](C)(C)CCCCCCCCCCS.[Br-].[Br-]
InChIInChI=1S/C13H29BrN.C13H29NS.2BrH/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14;1-14(2,3)12-10-8-6-4-5-7-9-11-13-15;;/h2*4-13H2,1-3H3;2*1H/q+1;;;/p-1
InChIKeyDRDCAMRFWBIGMM-UHFFFAOYSA-M
MW671.55 g/mol
LogP1.96
Rot. Bonds20

About 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide

10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide (PubChem CID 142202245) has the molecular formula C26H59Br3N2S and a molecular weight of 671.55 g/mol. Its IUPAC name is 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide.

Molecular Properties

Compound Name10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide
PubChem CID142202245
Molecular FormulaC26H59Br3N2S
Molecular Weight671.55 g/mol
Exact Mass668.19
IUPAC Name10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide
SMILESC[N+](C)(C)CCCCCCCCCCBr.C[N+](C)(C)CCCCCCCCCCS.[Br-].[Br-]
InChIInChI=1S/C13H29BrN.C13H29NS.2BrH/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14;1-14(2,3)12-10-8-6-4-5-7-9-11-13-15;;/h2*4-13H2,1-3H3;2*1H/q+1;;;/p-1
InChIKeyDRDCAMRFWBIGMM-UHFFFAOYSA-M
XLogP1.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.55
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromopentyl(trimethyl)azanium bromide
CID 11098210
38-bromooctatriacontane-1-thiol
CID 87685338
20-bromoicosane-1-thiol
CID 87682083
32-bromodotriacontane-1-thiol
CID 87683296
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921
11-bromoundecane-1-thiol;N,N-dimethylmethanamine
CID 134611243
trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
CID 10318705
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
CID 71335073
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
4-bromobutyl-dimethyl-octylazanium bromide
CID 139952710
trimethyl-[4-(trimethylazaniumyl)butyl]azanium dihydroxide
CID 12712148

Frequently Asked Questions

What is the IUPAC name of 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide?
The IUPAC name of 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide (CID 142202245) is 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide.
What is the SMILES notation for 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide?
The canonical SMILES for 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide is C[N+](C)(C)CCCCCCCCCCBr.C[N+](C)(C)CCCCCCCCCCS.[Br-].[Br-].
What is the InChIKey of 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide?
The InChIKey is DRDCAMRFWBIGMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29BrN.C13H29NS.2BrH/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14;1-14(2,3)12-10-8-6-4-5-7-9-11-13-15;;/h2*4-13H2,1-3H3;2*1H/q+1;;;/p-1.
What are the key properties of 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide?
10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide has a molecular weight of 671.55 g/mol, XLogP of 1.96, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide is sourced from PubChem (CID 142202245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).