ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride

C20H22ClNO2 — CID 10712440

IUPACethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride
SMILESCCOC(=O)CCCC[n+]1cc2ccccc2c2ccccc21.[Cl-]
InChIInChI=1S/C20H22NO2.ClH/c1-2-23-20(22)13-7-8-14-21-15-16-9-3-4-10-17(16)18-11-5-6-12-19(18)21;/h3-6,9-12,15H,2,7-8,13-14H2,1H3;1H/q+1;/p-1
InChIKeyQDWOUKDWPUIPDS-UHFFFAOYSA-M
MW343.85 g/mol
LogP1.02
Rot. Bonds6

About ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride

ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride (PubChem CID 10712440) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride.

Molecular Properties

Compound Nameethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride
PubChem CID10712440
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Nameethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride
SMILESCCOC(=O)CCCC[n+]1cc2ccccc2c2ccccc21.[Cl-]
InChIInChI=1S/C20H22NO2.ClH/c1-2-23-20(22)13-7-8-14-21-15-16-9-3-4-10-17(16)18-11-5-6-12-19(18)21;/h3-6,9-12,15H,2,7-8,13-14H2,1H3;1H/q+1;/p-1
InChIKeyQDWOUKDWPUIPDS-UHFFFAOYSA-M
XLogP1.02
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride?
The IUPAC name of ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride (CID 10712440) is ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride.
What is the SMILES notation for ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride?
The canonical SMILES for ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride is CCOC(=O)CCCC[n+]1cc2ccccc2c2ccccc21.[Cl-].
What is the InChIKey of ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride?
The InChIKey is QDWOUKDWPUIPDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22NO2.ClH/c1-2-23-20(22)13-7-8-14-21-15-16-9-3-4-10-17(16)18-11-5-6-12-19(18)21;/h3-6,9-12,15H,2,7-8,13-14H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride?
ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride has a molecular weight of 343.85 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride is sourced from PubChem (CID 10712440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).