1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide

C18H14N2 — CID 139099543

IUPAC1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide
SMILESCN1[C-]=[N+](c2ccccc2)c2cccc3cccc1c23
InChIInChI=1S/C18H14N2/c1-19-13-20(15-9-3-2-4-10-15)17-12-6-8-14-7-5-11-16(19)18(14)17/h2-12H,1H3
InChIKeyARWMBRHJDGQCDQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.03
Rot. Bonds1

About 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide

1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide (PubChem CID 139099543) has the molecular formula C18H14N2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide.

Molecular Properties

Compound Name1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide
PubChem CID139099543
Molecular FormulaC18H14N2
Molecular Weight258.32 g/mol
Exact Mass258.12
IUPAC Name1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide
SMILESCN1[C-]=[N+](c2ccccc2)c2cccc3cccc1c23
InChIInChI=1S/C18H14N2/c1-19-13-20(15-9-3-2-4-10-15)17-12-6-8-14-7-5-11-16(19)18(14)17/h2-12H,1H3
InChIKeyARWMBRHJDGQCDQ-UHFFFAOYSA-N
XLogP4.03
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-phenylperimidin-3-ium iodide
CID 18529756
7,9,10-trimethylpyridazino[1,6-a]perimidin-12-ium
CID 10479437
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
CID 76793666
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771
anthracene;benzene;ethane;naphthalene;pyrene
CID 159655599
5-methyl-10-[5-(10-methylphenazin-5-yl)-9,10-dinaphthalen-1-ylanthracen-1-yl]phenazine
CID 59220458
perylene;phenol
CID 88796717
acetic acid;perylene
CID 175230474
(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine
CID 154692867
3-(2-methylperimidin-1-yl)propanoic acid
CID 12726154
2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide
CID 66572000

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide?
The IUPAC name of 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide (CID 139099543) is 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide.
What is the SMILES notation for 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide?
The canonical SMILES for 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide is CN1[C-]=[N+](c2ccccc2)c2cccc3cccc1c23.
What is the InChIKey of 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide?
The InChIKey is ARWMBRHJDGQCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2/c1-19-13-20(15-9-3-2-4-10-15)17-12-6-8-14-7-5-11-16(19)18(14)17/h2-12H,1H3.
What are the key properties of 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide?
1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide has a molecular weight of 258.32 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide is sourced from PubChem (CID 139099543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).