5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine

C21H20N3+ — CID 3624

IUPAC5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine
SMILESCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
InChIKeyQTANTQQOYSUMLC-UHFFFAOYSA-O
MW314.41 g/mol
LogP4.13
Rot. Bonds2

About 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine

5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine (PubChem CID 3624) has the molecular formula C21H20N3+ and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine.

Molecular Properties

Compound Name5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine
PubChem CID3624
Molecular FormulaC21H20N3+
Molecular Weight314.41 g/mol
Exact Mass314.17
IUPAC Name5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine
SMILESCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
InChIKeyQTANTQQOYSUMLC-UHFFFAOYSA-O
XLogP4.13
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The IUPAC name of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine (CID 3624) is 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine.
What is the SMILES notation for 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The canonical SMILES for 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine is CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.
What is the InChIKey of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine?
The InChIKey is QTANTQQOYSUMLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1.
What are the key properties of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine?
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine has a molecular weight of 314.41 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine is sourced from PubChem (CID 3624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).