5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine

C21H20N3O+ — CID 24841227

IUPAC5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine
SMILESCOc1ccc2c(c1)c(-c1cc(N)cc(N)c1)[n+](C)c1ccccc21
InChIInChI=1S/C21H20N3O/c1-24-20-6-4-3-5-18(20)17-8-7-16(25-2)12-19(17)21(24)13-9-14(22)11-15(23)10-13/h3-12H,22-23H2,1-2H3/q+1
InChIKeyXJQGTMVHEVISIX-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.66
Rot. Bonds2

About 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine

5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine (PubChem CID 24841227) has the molecular formula C21H20N3O+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine
PubChem CID24841227
Molecular FormulaC21H20N3O+
Molecular Weight330.41 g/mol
Exact Mass330.16
IUPAC Name5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine
SMILESCOc1ccc2c(c1)c(-c1cc(N)cc(N)c1)[n+](C)c1ccccc21
InChIInChI=1S/C21H20N3O/c1-24-20-6-4-3-5-18(20)17-8-7-16(25-2)12-19(17)21(24)13-9-14(22)11-15(23)10-13/h3-12H,22-23H2,1-2H3/q+1
InChIKeyXJQGTMVHEVISIX-UHFFFAOYSA-N
XLogP3.66
TPSA65.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine?
The IUPAC name of 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine (CID 24841227) is 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine is COc1ccc2c(c1)c(-c1cc(N)cc(N)c1)[n+](C)c1ccccc21.
What is the InChIKey of 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine?
The InChIKey is XJQGTMVHEVISIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N3O/c1-24-20-6-4-3-5-18(20)17-8-7-16(25-2)12-19(17)21(24)13-9-14(22)11-15(23)10-13/h3-12H,22-23H2,1-2H3/q+1.
What are the key properties of 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine?
5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine has a molecular weight of 330.41 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methoxy-5-methylphenanthridin-5-ium-6-yl)benzene-1,3-diamine is sourced from PubChem (CID 24841227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).