2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate

C22H24INO5 — CID 21155216

IUPAC2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate
SMILESCOc1cc2c[n+](C)c3c4cc(OC)c(OC)cc4ccc3c2cc1OC.O.[I-]
InChIInChI=1S/C22H22NO4.HI.H2O/c1-23-12-14-9-19(25-3)20(26-4)10-16(14)15-7-6-13-8-18(24-2)21(27-5)11-17(13)22(15)23;;/h6-12H,1-5H3;1H;1H2/q+1;;/p-1
InChIKeyMMLRXQIJRHLJBH-UHFFFAOYSA-M
MW509.34 g/mol
LogP0.18
Rot. Bonds4

About 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate

2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate (PubChem CID 21155216) has the molecular formula C22H24INO5 and a molecular weight of 509.34 g/mol. Its IUPAC name is 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate.

Molecular Properties

Compound Name2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate
PubChem CID21155216
Molecular FormulaC22H24INO5
Molecular Weight509.34 g/mol
Exact Mass509.07
IUPAC Name2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate
SMILESCOc1cc2c[n+](C)c3c4cc(OC)c(OC)cc4ccc3c2cc1OC.O.[I-]
InChIInChI=1S/C22H22NO4.HI.H2O/c1-23-12-14-9-19(25-3)20(26-4)10-16(14)15-7-6-13-8-18(24-2)21(27-5)11-17(13)22(15)23;;/h6-12H,1-5H3;1H;1H2/q+1;;/p-1
InChIKeyMMLRXQIJRHLJBH-UHFFFAOYSA-M
XLogP0.18
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.34
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate?
The IUPAC name of 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate (CID 21155216) is 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate.
What is the SMILES notation for 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate?
The canonical SMILES for 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate is COc1cc2c[n+](C)c3c4cc(OC)c(OC)cc4ccc3c2cc1OC.O.[I-].
What is the InChIKey of 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate?
The InChIKey is MMLRXQIJRHLJBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22NO4.HI.H2O/c1-23-12-14-9-19(25-3)20(26-4)10-16(14)15-7-6-13-8-18(24-2)21(27-5)11-17(13)22(15)23;;/h6-12H,1-5H3;1H;1H2/q+1;;/p-1.
What are the key properties of 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate?
2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate has a molecular weight of 509.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate is sourced from PubChem (CID 21155216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).