(6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine

C23H23N2+ — CID 46500787

IUPAC(6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine
SMILESCCN1/C(=C/c2cccc[n+]2C)c2ccccc2-c2ccc(C)cc21
InChIInChI=1S/C23H23N2/c1-4-25-22-15-17(2)12-13-21(22)19-10-5-6-11-20(19)23(25)16-18-9-7-8-14-24(18)3/h5-16H,4H2,1-3H3/q+1
InChIKeyDYUUHKBQUQIURT-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.82
Rot. Bonds2

About (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine

(6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine (PubChem CID 46500787) has the molecular formula C23H23N2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine.

Molecular Properties

Compound Name(6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine
PubChem CID46500787
Molecular FormulaC23H23N2+
Molecular Weight327.45 g/mol
Exact Mass327.19
IUPAC Name(6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine
SMILESCCN1/C(=C/c2cccc[n+]2C)c2ccccc2-c2ccc(C)cc21
InChIInChI=1S/C23H23N2/c1-4-25-22-15-17(2)12-13-21(22)19-10-5-6-11-20(19)23(25)16-18-9-7-8-14-24(18)3/h5-16H,4H2,1-3H3/q+1
InChIKeyDYUUHKBQUQIURT-UHFFFAOYSA-N
XLogP4.82
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine?
The IUPAC name of (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine (CID 46500787) is (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine.
What is the SMILES notation for (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine?
The canonical SMILES for (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine is CCN1/C(=C/c2cccc[n+]2C)c2ccccc2-c2ccc(C)cc21.
What is the InChIKey of (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine?
The InChIKey is DYUUHKBQUQIURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2/c1-4-25-22-15-17(2)12-13-21(22)19-10-5-6-11-20(19)23(25)16-18-9-7-8-14-24(18)3/h5-16H,4H2,1-3H3/q+1.
What are the key properties of (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine?
(6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine has a molecular weight of 327.45 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine is sourced from PubChem (CID 46500787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).