2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide

C34H38I2N2 — CID 57401348

IUPAC2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide
SMILESCC(C)c1cccc2cc[n+](C)c(Cc3cccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)c3)c12.[I-].[I-]
InChIInChI=1S/C34H38N2.2HI/c1-23(2)29-14-8-12-27-16-18-35(5)31(33(27)29)21-25-10-7-11-26(20-25)22-32-34-28(17-19-36(32)6)13-9-15-30(34)24(3)4;;/h7-20,23-24H,21-22H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyWKAAVKFFODUYEE-UHFFFAOYSA-L
MW728.50 g/mol
LogP1.08
Rot. Bonds6

About 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide

2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide (PubChem CID 57401348) has the molecular formula C34H38I2N2 and a molecular weight of 728.50 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide
PubChem CID57401348
Molecular FormulaC34H38I2N2
Molecular Weight728.50 g/mol
Exact Mass728.11
IUPAC Name2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide
SMILESCC(C)c1cccc2cc[n+](C)c(Cc3cccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)c3)c12.[I-].[I-]
InChIInChI=1S/C34H38N2.2HI/c1-23(2)29-14-8-12-27-16-18-35(5)31(33(27)29)21-25-10-7-11-26(20-25)22-32-34-28(17-19-36(32)6)13-9-15-30(34)24(3)4;;/h7-20,23-24H,21-22H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyWKAAVKFFODUYEE-UHFFFAOYSA-L
XLogP1.08
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.50
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide?
The IUPAC name of 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide (CID 57401348) is 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide?
The canonical SMILES for 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide is CC(C)c1cccc2cc[n+](C)c(Cc3cccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)c3)c12.[I-].[I-].
What is the InChIKey of 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide?
The InChIKey is WKAAVKFFODUYEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H38N2.2HI/c1-23(2)29-14-8-12-27-16-18-35(5)31(33(27)29)21-25-10-7-11-26(20-25)22-32-34-28(17-19-36(32)6)13-9-15-30(34)24(3)4;;/h7-20,23-24H,21-22H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide?
2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide has a molecular weight of 728.50 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide is sourced from PubChem (CID 57401348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).