6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride

C21H17Cl2NO — CID 24841189

IUPAC6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride
SMILESCOc1ccc2c(c1)c(-c1ccc(Cl)cc1)[n+](C)c1ccccc21.[Cl-]
InChIInChI=1S/C21H17ClNO.ClH/c1-23-20-6-4-3-5-18(20)17-12-11-16(24-2)13-19(17)21(23)14-7-9-15(22)10-8-14;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyXDQSWXDPCFSZBX-UHFFFAOYSA-M
MW370.28 g/mol
LogP2.15
Rot. Bonds2

About 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride

6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride (PubChem CID 24841189) has the molecular formula C21H17Cl2NO and a molecular weight of 370.28 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride.

Molecular Properties

Compound Name6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride
PubChem CID24841189
Molecular FormulaC21H17Cl2NO
Molecular Weight370.28 g/mol
Exact Mass369.07
IUPAC Name6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride
SMILESCOc1ccc2c(c1)c(-c1ccc(Cl)cc1)[n+](C)c1ccccc21.[Cl-]
InChIInChI=1S/C21H17ClNO.ClH/c1-23-20-6-4-3-5-18(20)17-12-11-16(24-2)13-19(17)21(23)14-7-9-15(22)10-8-14;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyXDQSWXDPCFSZBX-UHFFFAOYSA-M
XLogP2.15
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride?
The IUPAC name of 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride (CID 24841189) is 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride.
What is the SMILES notation for 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride?
The canonical SMILES for 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride is COc1ccc2c(c1)c(-c1ccc(Cl)cc1)[n+](C)c1ccccc21.[Cl-].
What is the InChIKey of 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride?
The InChIKey is XDQSWXDPCFSZBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17ClNO.ClH/c1-23-20-6-4-3-5-18(20)17-12-11-16(24-2)13-19(17)21(23)14-7-9-15(22)10-8-14;/h3-13H,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride?
6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride has a molecular weight of 370.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride is sourced from PubChem (CID 24841189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).