2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride

C34H46Cl2N2 — CID 20304

IUPAC2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
SMILES[Cl-].[Cl-].c1ccc2c[n+](CCCCCCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C34H46N2.2ClH/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36;;/h13-16,19-24,27-30H,1-12,17-18,25-26H2;2*1H/q+2;;/p-2
InChIKeyKZUZUJNAVUAVOW-UHFFFAOYSA-L
MW553.66 g/mol
LogP2.74
Rot. Bonds17

About 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride

2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride (PubChem CID 20304) has the molecular formula C34H46Cl2N2 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride.

Molecular Properties

Compound Name2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
PubChem CID20304
Molecular FormulaC34H46Cl2N2
Molecular Weight553.66 g/mol
Exact Mass552.30
IUPAC Name2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
SMILES[Cl-].[Cl-].c1ccc2c[n+](CCCCCCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C34H46N2.2ClH/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36;;/h13-16,19-24,27-30H,1-12,17-18,25-26H2;2*1H/q+2;;/p-2
InChIKeyKZUZUJNAVUAVOW-UHFFFAOYSA-L
XLogP2.74
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 52.74
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

2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide
CID 14178034
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
2-ethylisoquinolin-2-ium;hydroiodide
CID 126960238
2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
2-octadecylisoquinolin-2-ium-5-ol
CID 127027000
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-decylisoquinolin-2-ium-5-ol bromide
CID 127025735
2-(2-naphthalen-1-yloxyethyl)isoquinolin-2-ium
CID 48561391

Frequently Asked Questions

What is the IUPAC name of 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride?
The IUPAC name of 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride (CID 20304) is 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride.
What is the SMILES notation for 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride?
The canonical SMILES for 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride is [Cl-].[Cl-].c1ccc2c[n+](CCCCCCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride?
The InChIKey is KZUZUJNAVUAVOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H46N2.2ClH/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36;;/h13-16,19-24,27-30H,1-12,17-18,25-26H2;2*1H/q+2;;/p-2.
What are the key properties of 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride?
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride has a molecular weight of 553.66 g/mol, XLogP of 2.74, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride is sourced from PubChem (CID 20304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).