[2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium

C21H24N2+2 — CID 166563293

IUPAC[2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium
SMILESC#[N+]c1c(C)cc(Cc2cc(C)c([N+]#C)c(CC)c2)cc1CC
InChIInChI=1S/C21H24N2/c1-7-18-12-16(9-14(3)20(18)22-5)11-17-10-15(4)21(23-6)19(8-2)13-17/h5-6,9-10,12-13H,7-8,11H2,1-4H3/q+2
InChIKeyQYIWPWCOOOIYNT-UHFFFAOYSA-N
MW304.44 g/mol
LogP6.21
Rot. Bonds4

About [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium

[2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium (PubChem CID 166563293) has the molecular formula C21H24N2+2 and a molecular weight of 304.44 g/mol. Its IUPAC name is [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium.

Molecular Properties

Compound Name[2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium
PubChem CID166563293
Molecular FormulaC21H24N2+2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name[2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium
SMILESC#[N+]c1c(C)cc(Cc2cc(C)c([N+]#C)c(CC)c2)cc1CC
InChIInChI=1S/C21H24N2/c1-7-18-12-16(9-14(3)20(18)22-5)11-17-10-15(4)21(23-6)19(8-2)13-17/h5-6,9-10,12-13H,7-8,11H2,1-4H3/q+2
InChIKeyQYIWPWCOOOIYNT-UHFFFAOYSA-N
XLogP6.21
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium?
The IUPAC name of [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium (CID 166563293) is [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium.
What is the SMILES notation for [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium?
The canonical SMILES for [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium is C#[N+]c1c(C)cc(Cc2cc(C)c([N+]#C)c(CC)c2)cc1CC.
What is the InChIKey of [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium?
The InChIKey is QYIWPWCOOOIYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-7-18-12-16(9-14(3)20(18)22-5)11-17-10-15(4)21(23-6)19(8-2)13-17/h5-6,9-10,12-13H,7-8,11H2,1-4H3/q+2.
What are the key properties of [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium?
[2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium has a molecular weight of 304.44 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium is sourced from PubChem (CID 166563293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).