5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine

C23H22N3+ — CID 169189469

IUPAC5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine
SMILESC=CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C23H21N3/c1-2-3-13-26-22-15-18(25)10-12-20(22)19-11-9-17(24)14-21(19)23(26)16-7-5-4-6-8-16/h2,4-12,14-15,25H,1,3,13,24H2/p+1
InChIKeyGWGKPLSHJAOGQR-UHFFFAOYSA-O
MW340.45 g/mol
LogP4.69
Rot. Bonds4

About 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine

5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine (PubChem CID 169189469) has the molecular formula C23H22N3+ and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine.

Molecular Properties

Compound Name5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine
PubChem CID169189469
Molecular FormulaC23H22N3+
Molecular Weight340.45 g/mol
Exact Mass340.18
IUPAC Name5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine
SMILESC=CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C23H21N3/c1-2-3-13-26-22-15-18(25)10-12-20(22)19-11-9-17(24)14-21(19)23(26)16-7-5-4-6-8-16/h2,4-12,14-15,25H,1,3,13,24H2/p+1
InChIKeyGWGKPLSHJAOGQR-UHFFFAOYSA-O
XLogP4.69
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
CID 67510032
5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine
CID 136901692
3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide
CID 69205294
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;hydrazinylideneazanide
CID 171374493
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
CID 145074565
5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane
CID 90961020
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-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium
CID 20729241
benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
CID 102217709
2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
CID 134530835
(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone
CID 24841133

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The IUPAC name of 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine (CID 169189469) is 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine.
What is the SMILES notation for 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The canonical SMILES for 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine is C=CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.
What is the InChIKey of 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The InChIKey is GWGKPLSHJAOGQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3/c1-2-3-13-26-22-15-18(25)10-12-20(22)19-11-9-17(24)14-21(19)23(26)16-7-5-4-6-8-16/h2,4-12,14-15,25H,1,3,13,24H2/p+1.
What are the key properties of 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine?
5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine has a molecular weight of 340.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine is sourced from PubChem (CID 169189469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).