12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide

C23H24INO5 — CID 23656719

IUPAC12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide
SMILESCCOc1cc2c3cc(OC)c(OC)cc3c[n+](C)c2c2cc(OC)c(O)cc12.[I-]
InChIInChI=1S/C23H23NO5.HI/c1-6-29-19-10-16-14-9-22(28-5)21(27-4)7-13(14)12-24(2)23(16)17-11-20(26-3)18(25)8-15(17)19;/h7-12H,6H2,1-5H3;1H
InChIKeyZETNANJVAJYZKW-UHFFFAOYSA-N
MW521.35 g/mol
LogP1.10
Rot. Bonds5

About 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide

12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide (PubChem CID 23656719) has the molecular formula C23H24INO5 and a molecular weight of 521.35 g/mol. Its IUPAC name is 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide.

Molecular Properties

Compound Name12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide
PubChem CID23656719
Molecular FormulaC23H24INO5
Molecular Weight521.35 g/mol
Exact Mass521.07
IUPAC Name12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide
SMILESCCOc1cc2c3cc(OC)c(OC)cc3c[n+](C)c2c2cc(OC)c(O)cc12.[I-]
InChIInChI=1S/C23H23NO5.HI/c1-6-29-19-10-16-14-9-22(28-5)21(27-4)7-13(14)12-24(2)23(16)17-11-20(26-3)18(25)8-15(17)19;/h7-12H,6H2,1-5H3;1H
InChIKeyZETNANJVAJYZKW-UHFFFAOYSA-N
XLogP1.10
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide?
The IUPAC name of 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide (CID 23656719) is 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide.
What is the SMILES notation for 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide?
The canonical SMILES for 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide is CCOc1cc2c3cc(OC)c(OC)cc3c[n+](C)c2c2cc(OC)c(O)cc12.[I-].
What is the InChIKey of 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide?
The InChIKey is ZETNANJVAJYZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5.HI/c1-6-29-19-10-16-14-9-22(28-5)21(27-4)7-13(14)12-24(2)23(16)17-11-20(26-3)18(25)8-15(17)19;/h7-12H,6H2,1-5H3;1H.
What are the key properties of 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide?
12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide has a molecular weight of 521.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethoxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol iodide is sourced from PubChem (CID 23656719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).