2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium

C34H38N2+2 — CID 57390846

IUPAC2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium
SMILESCC(C)c1cccc2cc[n+](C)c(Cc3ccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)cc3)c12
InChIInChI=1S/C34H38N2/c1-23(2)29-11-7-9-27-17-19-35(5)31(33(27)29)21-25-13-15-26(16-14-25)22-32-34-28(18-20-36(32)6)10-8-12-30(34)24(3)4/h7-20,23-24H,21-22H2,1-6H3/q+2
InChIKeyZEPJIQOJKFSZPM-UHFFFAOYSA-N
MW474.69 g/mol
LogP7.07
Rot. Bonds6

About 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium

2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium (PubChem CID 57390846) has the molecular formula C34H38N2+2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium
PubChem CID57390846
Molecular FormulaC34H38N2+2
Molecular Weight474.69 g/mol
Exact Mass474.30
IUPAC Name2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium
SMILESCC(C)c1cccc2cc[n+](C)c(Cc3ccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)cc3)c12
InChIInChI=1S/C34H38N2/c1-23(2)29-11-7-9-27-17-19-35(5)31(33(27)29)21-25-13-15-26(16-14-25)22-32-34-28(18-20-36(32)6)10-8-12-30(34)24(3)4/h7-20,23-24H,21-22H2,1-6H3/q+2
InChIKeyZEPJIQOJKFSZPM-UHFFFAOYSA-N
XLogP7.07
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium with MolForge

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Related Compounds

8-propan-2-ylnaphthalen-1-ol
CID 10465049
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
6-ethyl-1-propan-2-ylnaphthalene
CID 123206196
2-(8-propan-2-ylnaphthalen-1-yl)acetaldehyde
CID 172627753
butane;1-propan-2-ylnaphthalene
CID 157253186
2-methyl-1-propan-2-ylisoquinolin-2-ium iodide
CID 11151118
1,8-di(propan-2-yl)isoquinoline
CID 170669302
2-chloro-1-fluoro-8-propan-2-ylnaphthalene
CID 164922415
1-methyl-2,3-di(propan-2-yl)pyridin-1-ium
CID 140930937
20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170234129
dihydroxy(oxo)phosphanium;1-propan-2-ylnaphthalene
CID 68581235
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium (CID 57390846) is 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium is CC(C)c1cccc2cc[n+](C)c(Cc3ccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)cc3)c12.
What is the InChIKey of 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium?
The InChIKey is ZEPJIQOJKFSZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2/c1-23(2)29-11-7-9-27-17-19-35(5)31(33(27)29)21-25-13-15-26(16-14-25)22-32-34-28(18-20-36(32)6)10-8-12-30(34)24(3)4/h7-20,23-24H,21-22H2,1-6H3/q+2.
What are the key properties of 2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium?
2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium has a molecular weight of 474.69 g/mol, XLogP of 7.07, 6 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-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 57390846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).