5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide

C24H24INO2 — CID 162787899

IUPAC5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide
SMILESCOc1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)c(O)c1.[I-]
InChIInChI=1S/C24H23NO2.HI/c1-24(2)22(14-11-17-9-12-18(27-4)15-21(17)26)25(3)20-13-10-16-7-5-6-8-19(16)23(20)24;/h5-15H,1-4H3;1H
InChIKeyINTZSAICSHAPDW-UHFFFAOYSA-N
MW485.37 g/mol
LogP2.28
Rot. Bonds3

About 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide

5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide (PubChem CID 162787899) has the molecular formula C24H24INO2 and a molecular weight of 485.37 g/mol. Its IUPAC name is 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide.

Molecular Properties

Compound Name5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide
PubChem CID162787899
Molecular FormulaC24H24INO2
Molecular Weight485.37 g/mol
Exact Mass485.09
IUPAC Name5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide
SMILESCOc1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)c(O)c1.[I-]
InChIInChI=1S/C24H23NO2.HI/c1-24(2)22(14-11-17-9-12-18(27-4)15-21(17)26)25(3)20-13-10-16-7-5-6-8-19(16)23(20)24;/h5-15H,1-4H3;1H
InChIKeyINTZSAICSHAPDW-UHFFFAOYSA-N
XLogP2.28
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide?
The IUPAC name of 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide (CID 162787899) is 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide.
What is the SMILES notation for 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide?
The canonical SMILES for 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide is COc1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)c(O)c1.[I-].
What is the InChIKey of 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide?
The InChIKey is INTZSAICSHAPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2.HI/c1-24(2)22(14-11-17-9-12-18(27-4)15-21(17)26)25(3)20-13-10-16-7-5-6-8-19(16)23(20)24;/h5-15H,1-4H3;1H.
What are the key properties of 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide?
5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide has a molecular weight of 485.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol iodide is sourced from PubChem (CID 162787899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).