2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium

C24H30N2+2 — CID 129295182

IUPAC2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=C(CCCCC2=[N+](C)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C24H30N2/c1-25-17-15-19-9-3-5-11-21(19)23(25)13-7-8-14-24-22-12-6-4-10-20(22)16-18-26(24)2/h3-6,9-12H,7-8,13-18H2,1-2H3/q+2
InChIKeyCFYZZBVTDDAVCS-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.92
Rot. Bonds5

About 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium

2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129295182) has the molecular formula C24H30N2+2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID129295182
Molecular FormulaC24H30N2+2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=C(CCCCC2=[N+](C)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C24H30N2/c1-25-17-15-19-9-3-5-11-21(19)23(25)13-7-8-14-24-22-12-6-4-10-20(22)16-18-26(24)2/h3-6,9-12H,7-8,13-18H2,1-2H3/q+2
InChIKeyCFYZZBVTDDAVCS-UHFFFAOYSA-N
XLogP3.92
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium (CID 129295182) is 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium is C[N+]1=C(CCCCC2=[N+](C)CCc3ccccc32)c2ccccc2CC1.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is CFYZZBVTDDAVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c1-25-17-15-19-9-3-5-11-21(19)23(25)13-7-8-14-24-22-12-6-4-10-20(22)16-18-26(24)2/h3-6,9-12H,7-8,13-18H2,1-2H3/q+2.
What are the key properties of 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium?
2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 346.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129295182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).