1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium

C36H46Br2N2+2 — CID 159207214

IUPAC1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium
SMILESBrCCCCC#CC#CCCCCBr.Cc1cccc[n+]1CCCCC#CC#CCCCC[n+]1ccccc1C
InChIInChI=1S/C24H30N2.C12H16Br2/c1-23-17-11-15-21-25(23)19-13-9-7-5-3-4-6-8-10-14-20-26-22-16-12-18-24(26)2;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11-12,15-18,21-22H,7-10,13-14,19-20H2,1-2H3;5-12H2/q+2;
InChIKeyWIIMMSWRAOENIS-UHFFFAOYSA-N
MW666.59 g/mol
LogP8.05
Rot. Bonds14

About 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium

1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium (PubChem CID 159207214) has the molecular formula C36H46Br2N2+2 and a molecular weight of 666.59 g/mol. Its IUPAC name is 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium.

Molecular Properties

Compound Name1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium
PubChem CID159207214
Molecular FormulaC36H46Br2N2+2
Molecular Weight666.59 g/mol
Exact Mass664.20
IUPAC Name1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium
SMILESBrCCCCC#CC#CCCCCBr.Cc1cccc[n+]1CCCCC#CC#CCCCC[n+]1ccccc1C
InChIInChI=1S/C24H30N2.C12H16Br2/c1-23-17-11-15-21-25(23)19-13-9-7-5-3-4-6-8-10-14-20-26-22-16-12-18-24(26)2;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11-12,15-18,21-22H,7-10,13-14,19-20H2,1-2H3;5-12H2/q+2;
InChIKeyWIIMMSWRAOENIS-UHFFFAOYSA-N
XLogP8.05
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium?
The IUPAC name of 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium (CID 159207214) is 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium.
What is the SMILES notation for 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium?
The canonical SMILES for 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium is BrCCCCC#CC#CCCCCBr.Cc1cccc[n+]1CCCCC#CC#CCCCC[n+]1ccccc1C.
What is the InChIKey of 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium?
The InChIKey is WIIMMSWRAOENIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2.C12H16Br2/c1-23-17-11-15-21-25(23)19-13-9-7-5-3-4-6-8-10-14-20-26-22-16-12-18-24(26)2;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11-12,15-18,21-22H,7-10,13-14,19-20H2,1-2H3;5-12H2/q+2;.
What are the key properties of 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium?
1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium has a molecular weight of 666.59 g/mol, XLogP of 8.05, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium is sourced from PubChem (CID 159207214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).