1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide

C28H34I2N2O4 — CID 23630494

IUPAC1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(CCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-]
InChIInChI=1S/C28H34N2O4.2HI/c1-29-13-11-19-15-25(31-3)27(33-5)17-21(19)23(29)9-7-8-10-24-22-18-28(34-6)26(32-4)16-20(22)12-14-30(24)2;;/h11-18H,7-10H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyCSHCMNMHUAMVKZ-UHFFFAOYSA-L
MW716.40 g/mol
LogP-1.75
Rot. Bonds9

About 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide

1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide (PubChem CID 23630494) has the molecular formula C28H34I2N2O4 and a molecular weight of 716.40 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
PubChem CID23630494
Molecular FormulaC28H34I2N2O4
Molecular Weight716.40 g/mol
Exact Mass716.06
IUPAC Name1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(CCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-]
InChIInChI=1S/C28H34N2O4.2HI/c1-29-13-11-19-15-25(31-3)27(33-5)17-21(19)23(29)9-7-8-10-24-22-18-28(34-6)26(32-4)16-20(22)12-14-30(24)2;;/h11-18H,7-10H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyCSHCMNMHUAMVKZ-UHFFFAOYSA-L
XLogP-1.75
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.40
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The IUPAC name of 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide (CID 23630494) is 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide.
What is the SMILES notation for 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The canonical SMILES for 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide is COc1cc2cc[n+](C)c(CCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-].
What is the InChIKey of 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The InChIKey is CSHCMNMHUAMVKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H34N2O4.2HI/c1-29-13-11-19-15-25(31-3)27(33-5)17-21(19)23(29)9-7-8-10-24-22-18-28(34-6)26(32-4)16-20(22)12-14-30(24)2;;/h11-18H,7-10H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide has a molecular weight of 716.40 g/mol, XLogP of -1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide is sourced from PubChem (CID 23630494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).