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

C29H36I2N2 — CID 57396284

IUPAC2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide
SMILESCC(C)c1cccc2cc[n+](C)c(CCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]
InChIInChI=1S/C29H36N2.2HI/c1-20(2)24-12-7-10-22-16-18-30(5)26(28(22)24)14-9-15-27-29-23(17-19-31(27)6)11-8-13-25(29)21(3)4;;/h7-8,10-13,16-21H,9,14-15H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyCYNMIJGMQQSUDT-UHFFFAOYSA-L
MW666.43 g/mol
LogP0.07
Rot. Bonds6

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

2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide (PubChem CID 57396284) has the molecular formula C29H36I2N2 and a molecular weight of 666.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide
PubChem CID57396284
Molecular FormulaC29H36I2N2
Molecular Weight666.43 g/mol
Exact Mass666.10
IUPAC Name2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide
SMILESCC(C)c1cccc2cc[n+](C)c(CCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]
InChIInChI=1S/C29H36N2.2HI/c1-20(2)24-12-7-10-22-16-18-30(5)26(28(22)24)14-9-15-27-29-23(17-19-31(27)6)11-8-13-25(29)21(3)4;;/h7-8,10-13,16-21H,9,14-15H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyCYNMIJGMQQSUDT-UHFFFAOYSA-L
XLogP0.07
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.43
LogP ≤ 50.07
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)propyl]-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)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide (CID 57396284) is 2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-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)propyl]-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)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide is CC(C)c1cccc2cc[n+](C)c(CCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-].
What is the InChIKey of 2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide?
The InChIKey is CYNMIJGMQQSUDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H36N2.2HI/c1-20(2)24-12-7-10-22-16-18-30(5)26(28(22)24)14-9-15-27-29-23(17-19-31(27)6)11-8-13-25(29)21(3)4;;/h7-8,10-13,16-21H,9,14-15H2,1-6H3;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)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide?
2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide has a molecular weight of 666.43 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)propyl]-8-propan-2-ylisoquinolin-2-ium diiodide is sourced from PubChem (CID 57396284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).