1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide

C38H62Br2N2 — CID 67593872

IUPAC1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide
SMILESCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCc1[nH+]ccc2ccccc12.[Br-].[Br-]
InChIInChI=1S/C21H31N.C17H30N.2BrH/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;/h12-15,17-18H,2-11,16H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3;2*1H/q;+1;;/p-1
InChIKeyPMUBBXUYKGTFSS-UHFFFAOYSA-M
MW706.74 g/mol
LogP5.02
Rot. Bonds22

About 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide

1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide (PubChem CID 67593872) has the molecular formula C38H62Br2N2 and a molecular weight of 706.74 g/mol. Its IUPAC name is 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide.

Molecular Properties

Compound Name1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide
PubChem CID67593872
Molecular FormulaC38H62Br2N2
Molecular Weight706.74 g/mol
Exact Mass704.33
IUPAC Name1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide
SMILESCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCc1[nH+]ccc2ccccc12.[Br-].[Br-]
InChIInChI=1S/C21H31N.C17H30N.2BrH/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;/h12-15,17-18H,2-11,16H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3;2*1H/q;+1;;/p-1
InChIKeyPMUBBXUYKGTFSS-UHFFFAOYSA-M
XLogP5.02
TPSA18.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.74
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-tetradecylisoquinolin-2-ium bromide
CID 68613784
1-dodecylisoquinolin-2-ium iodide
CID 69164216
1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide
CID 158664073
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium
CID 123669078
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
azane;1-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484

Frequently Asked Questions

What is the IUPAC name of 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide?
The IUPAC name of 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide (CID 67593872) is 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide.
What is the SMILES notation for 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide?
The canonical SMILES for 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide is CCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCc1[nH+]ccc2ccccc12.[Br-].[Br-].
What is the InChIKey of 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide?
The InChIKey is PMUBBXUYKGTFSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N.C17H30N.2BrH/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;/h12-15,17-18H,2-11,16H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3;2*1H/q;+1;;/p-1.
What are the key properties of 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide?
1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide has a molecular weight of 706.74 g/mol, XLogP of 5.02, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide is sourced from PubChem (CID 67593872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).