[3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium

C22H23IN3+3 — CID 20729241

IUPAC[3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium
SMILES[NH3+]c1ccc2c(c1)c(-c1ccccc1)[n+](CCCI)c1cc([NH3+])ccc21
InChIInChI=1S/C22H20IN3/c23-11-4-12-26-21-14-17(25)8-10-19(21)18-9-7-16(24)13-20(18)22(26)15-5-2-1-3-6-15/h1-3,5-10,13-14,25H,4,11-12,24H2/p+3
InChIKeyZERJICWOBZXLAQ-UHFFFAOYSA-Q
MW456.35 g/mol
LogP3.52
Rot. Bonds4

About [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium

[3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium (PubChem CID 20729241) has the molecular formula C22H23IN3+3 and a molecular weight of 456.35 g/mol. Its IUPAC name is [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium.

Molecular Properties

Compound Name[3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium
PubChem CID20729241
Molecular FormulaC22H23IN3+3
Molecular Weight456.35 g/mol
Exact Mass456.09
IUPAC Name[3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium
SMILES[NH3+]c1ccc2c(c1)c(-c1ccccc1)[n+](CCCI)c1cc([NH3+])ccc21
InChIInChI=1S/C22H20IN3/c23-11-4-12-26-21-14-17(25)8-10-19(21)18-9-7-16(24)13-20(18)22(26)15-5-2-1-3-6-15/h1-3,5-10,13-14,25H,4,11-12,24H2/p+3
InChIKeyZERJICWOBZXLAQ-UHFFFAOYSA-Q
XLogP3.52
TPSA59.16 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

Analyze [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine
CID 136901692
5-ethyl-3,8-dimethyl-6-phenylphenanthridin-5-ium
CID 18730678
3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide
CID 69205294
5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine
CID 169189469
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
CID 67510032
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;hydrazinylideneazanide
CID 171374493
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-[3-[2-[2-[3-[6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide;bis(yttrium)
CID 160766496
acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride
CID 173155956
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
CID 11212730
5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane
CID 90961020
5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide
CID 69121441
3-N,3-N,8-N,8-N,5-pentamethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
CID 24841152

Frequently Asked Questions

What is the IUPAC name of [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium?
The IUPAC name of [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium (CID 20729241) is [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium.
What is the SMILES notation for [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium?
The canonical SMILES for [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium is [NH3+]c1ccc2c(c1)c(-c1ccccc1)[n+](CCCI)c1cc([NH3+])ccc21.
What is the InChIKey of [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium?
The InChIKey is ZERJICWOBZXLAQ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C22H20IN3/c23-11-4-12-26-21-14-17(25)8-10-19(21)18-9-7-16(24)13-20(18)22(26)15-5-2-1-3-6-15/h1-3,5-10,13-14,25H,4,11-12,24H2/p+3.
What are the key properties of [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium?
[3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium has a molecular weight of 456.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium is sourced from PubChem (CID 20729241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).