5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane

C23H26N3+ — CID 90961020

IUPAC5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane
SMILESCCC.C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C20H17N3.C3H8/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13;1-3-2/h2-12,22H,21H2,1H3;3H2,1-2H3/p+1
InChIKeyYATXXQVRACCSBF-UHFFFAOYSA-O
MW344.48 g/mol
LogP5.07
Rot. Bonds1

About 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane

5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane (PubChem CID 90961020) has the molecular formula C23H26N3+ and a molecular weight of 344.48 g/mol. Its IUPAC name is 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane.

Molecular Properties

Compound Name5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane
PubChem CID90961020
Molecular FormulaC23H26N3+
Molecular Weight344.48 g/mol
Exact Mass344.21
IUPAC Name5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane
SMILESCCC.C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C20H17N3.C3H8/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13;1-3-2/h2-12,22H,21H2,1H3;3H2,1-2H3/p+1
InChIKeyYATXXQVRACCSBF-UHFFFAOYSA-O
XLogP5.07
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;hydrazinylideneazanide
CID 171374493
6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide
CID 54612239
5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride
CID 24841214
3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide
CID 69205294
3-N,3-N,8-N,8-N,5-pentamethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
CID 24841152
5-but-3-enyl-6-phenylphenanthridin-5-ium-3,8-diamine
CID 169189469
2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride
CID 140538194
(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone
CID 24841133
4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline
CID 24841116
6-(3-aminophenyl)-5-methylphenanthridin-5-ium-8-ol
CID 24841110
5-oct-7-ynyl-6-phenylphenanthridin-5-ium-3,8-diamine
CID 136901692

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane?
The IUPAC name of 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane (CID 90961020) is 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane.
What is the SMILES notation for 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane?
The canonical SMILES for 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane is CCC.C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.
What is the InChIKey of 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane?
The InChIKey is YATXXQVRACCSBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3.C3H8/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13;1-3-2/h2-12,22H,21H2,1H3;3H2,1-2H3/p+1.
What are the key properties of 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane?
5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane has a molecular weight of 344.48 g/mol, XLogP of 5.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;propane is sourced from PubChem (CID 90961020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).