8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium

C18H18NO3+ — CID 25093286

IUPAC8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium
SMILESCOCCc1ccc2c(c1)c1ccc3c(c1c[n+]2C)OCO3
InChIInChI=1S/C18H18NO3/c1-19-10-15-13(4-6-17-18(15)22-11-21-17)14-9-12(7-8-20-2)3-5-16(14)19/h3-6,9-10H,7-8,11H2,1-2H3/q+1
InChIKeyJVMZFTPPNPKBFK-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.74
Rot. Bonds3

About 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium

8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium (PubChem CID 25093286) has the molecular formula C18H18NO3+ and a molecular weight of 296.35 g/mol. Its IUPAC name is 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium.

Molecular Properties

Compound Name8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium
PubChem CID25093286
Molecular FormulaC18H18NO3+
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium
SMILESCOCCc1ccc2c(c1)c1ccc3c(c1c[n+]2C)OCO3
InChIInChI=1S/C18H18NO3/c1-19-10-15-13(4-6-17-18(15)22-11-21-17)14-9-12(7-8-20-2)3-5-16(14)19/h3-6,9-10H,7-8,11H2,1-2H3/q+1
InChIKeyJVMZFTPPNPKBFK-UHFFFAOYSA-N
XLogP2.74
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium?
The IUPAC name of 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium (CID 25093286) is 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium.
What is the SMILES notation for 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium?
The canonical SMILES for 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium is COCCc1ccc2c(c1)c1ccc3c(c1c[n+]2C)OCO3.
What is the InChIKey of 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium?
The InChIKey is JVMZFTPPNPKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO3/c1-19-10-15-13(4-6-17-18(15)22-11-21-17)14-9-12(7-8-20-2)3-5-16(14)19/h3-6,9-10H,7-8,11H2,1-2H3/q+1.
What are the key properties of 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium?
8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium has a molecular weight of 296.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethyl)-5-methyl-[1,3]dioxolo[4,5-i]phenanthridin-5-ium is sourced from PubChem (CID 25093286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).