1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide

C37H64Br2N2O3 — CID 175686171

IUPAC1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide
SMILESCCCCCCCCCCCCOc1ccc[n+](CC(O)C[n+]2cccc(OCCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C37H64N2O3.2BrH/c1-3-5-7-9-11-13-15-17-19-21-29-41-36-25-23-27-38(33-36)31-35(40)32-39-28-24-26-37(34-39)42-30-22-20-18-16-14-12-10-8-6-4-2;;/h23-28,33-35,40H,3-22,29-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXEBLEMLOOYCMAZ-UHFFFAOYSA-L
MW744.74 g/mol
LogP2.93
Rot. Bonds28

About 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide

1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide (PubChem CID 175686171) has the molecular formula C37H64Br2N2O3 and a molecular weight of 744.74 g/mol. Its IUPAC name is 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide.

Molecular Properties

Compound Name1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide
PubChem CID175686171
Molecular FormulaC37H64Br2N2O3
Molecular Weight744.74 g/mol
Exact Mass742.33
IUPAC Name1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide
SMILESCCCCCCCCCCCCOc1ccc[n+](CC(O)C[n+]2cccc(OCCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C37H64N2O3.2BrH/c1-3-5-7-9-11-13-15-17-19-21-29-41-36-25-23-27-38(33-36)31-35(40)32-39-28-24-26-37(34-39)42-30-22-20-18-16-14-12-10-8-6-4-2;;/h23-28,33-35,40H,3-22,29-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXEBLEMLOOYCMAZ-UHFFFAOYSA-L
XLogP2.93
TPSA46.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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ethane-1,2-diol;ethanol;octoxybenzene
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1,3-dihexadecoxybenzene
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1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
bis(4-octoxyphenyl)methanol
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3-propan-2-yl-1-undecylpyridin-1-ium
CID 69410244
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide
CID 57334661
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
dodecoxybenzene;ethene;hydrate
CID 174804981

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide?
The IUPAC name of 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide (CID 175686171) is 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide.
What is the SMILES notation for 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide?
The canonical SMILES for 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide is CCCCCCCCCCCCOc1ccc[n+](CC(O)C[n+]2cccc(OCCCCCCCCCCCC)c2)c1.[Br-].[Br-].
What is the InChIKey of 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide?
The InChIKey is XEBLEMLOOYCMAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H64N2O3.2BrH/c1-3-5-7-9-11-13-15-17-19-21-29-41-36-25-23-27-38(33-36)31-35(40)32-39-28-24-26-37(34-39)42-30-22-20-18-16-14-12-10-8-6-4-2;;/h23-28,33-35,40H,3-22,29-32H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide?
1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide has a molecular weight of 744.74 g/mol, XLogP of 2.93, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-dodecoxypyridin-1-ium-1-yl)propan-2-ol dibromide is sourced from PubChem (CID 175686171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).