methyl 8-phenanthridin-5-ium-5-yloctanoate iodide

C22H26INO2 — CID 11798295

IUPACmethyl 8-phenanthridin-5-ium-5-yloctanoate iodide
SMILESCOC(=O)CCCCCCC[n+]1cc2ccccc2c2ccccc21.[I-]
InChIInChI=1S/C22H26NO2.HI/c1-25-22(24)15-5-3-2-4-10-16-23-17-18-11-6-7-12-19(18)20-13-8-9-14-21(20)23;/h6-9,11-14,17H,2-5,10,15-16H2,1H3;1H/q+1;/p-1
InChIKeyDNHQVKAOGDTQDO-UHFFFAOYSA-M
MW463.36 g/mol
LogP1.80
Rot. Bonds8

About methyl 8-phenanthridin-5-ium-5-yloctanoate iodide

methyl 8-phenanthridin-5-ium-5-yloctanoate iodide (PubChem CID 11798295) has the molecular formula C22H26INO2 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 8-phenanthridin-5-ium-5-yloctanoate iodide.

Molecular Properties

Compound Namemethyl 8-phenanthridin-5-ium-5-yloctanoate iodide
PubChem CID11798295
Molecular FormulaC22H26INO2
Molecular Weight463.36 g/mol
Exact Mass463.10
IUPAC Namemethyl 8-phenanthridin-5-ium-5-yloctanoate iodide
SMILESCOC(=O)CCCCCCC[n+]1cc2ccccc2c2ccccc21.[I-]
InChIInChI=1S/C22H26NO2.HI/c1-25-22(24)15-5-3-2-4-10-16-23-17-18-11-6-7-12-19(18)20-13-8-9-14-21(20)23;/h6-9,11-14,17H,2-5,10,15-16H2,1H3;1H/q+1;/p-1
InChIKeyDNHQVKAOGDTQDO-UHFFFAOYSA-M
XLogP1.80
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride
CID 10712440
5-hexylphenanthridin-5-ium
CID 10015686
1-phenanthridin-5-ium-5-ylbutan-2-one
CID 172643796
dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate
CID 10770880
methyl 9-naphthalen-1-yl-8-oxononanoate
CID 58248652
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
methyl 6-(phthalazin-1-ylamino)hexanoate
CID 60631363
6-(4-methylquinolin-1-ium-1-yl)hexanoic acid iodide
CID 67262652
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
methyl 8-oxo-8-perylen-3-yloctanoate
CID 86605550
5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium
CID 10044116

Frequently Asked Questions

What is the IUPAC name of methyl 8-phenanthridin-5-ium-5-yloctanoate iodide?
The IUPAC name of methyl 8-phenanthridin-5-ium-5-yloctanoate iodide (CID 11798295) is methyl 8-phenanthridin-5-ium-5-yloctanoate iodide.
What is the SMILES notation for methyl 8-phenanthridin-5-ium-5-yloctanoate iodide?
The canonical SMILES for methyl 8-phenanthridin-5-ium-5-yloctanoate iodide is COC(=O)CCCCCCC[n+]1cc2ccccc2c2ccccc21.[I-].
What is the InChIKey of methyl 8-phenanthridin-5-ium-5-yloctanoate iodide?
The InChIKey is DNHQVKAOGDTQDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO2.HI/c1-25-22(24)15-5-3-2-4-10-16-23-17-18-11-6-7-12-19(18)20-13-8-9-14-21(20)23;/h6-9,11-14,17H,2-5,10,15-16H2,1H3;1H/q+1;/p-1.
What are the key properties of methyl 8-phenanthridin-5-ium-5-yloctanoate iodide?
methyl 8-phenanthridin-5-ium-5-yloctanoate iodide has a molecular weight of 463.36 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-phenanthridin-5-ium-5-yloctanoate iodide is sourced from PubChem (CID 11798295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).