dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium

C18H20N5+ — CID 176883549

IUPACdimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium
SMILESCc1ccc([N+](C)(C)Cc2nnc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C18H20N5/c1-14-9-11-16(12-10-14)23(2,3)13-17-19-21-18(22-20-17)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3/q+1
InChIKeyIGQNNTDNKVSSEQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.01
Rot. Bonds4

About dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium

dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium (PubChem CID 176883549) has the molecular formula C18H20N5+ and a molecular weight of 306.39 g/mol. Its IUPAC name is dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium.

Molecular Properties

Compound Namedimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium
PubChem CID176883549
Molecular FormulaC18H20N5+
Molecular Weight306.39 g/mol
Exact Mass306.17
IUPAC Namedimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium
SMILESCc1ccc([N+](C)(C)Cc2nnc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C18H20N5/c1-14-9-11-16(12-10-14)23(2,3)13-17-19-21-18(22-20-17)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3/q+1
InChIKeyIGQNNTDNKVSSEQ-UHFFFAOYSA-N
XLogP3.01
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[dimethyl-[(4-phenylphenyl)methyl]azaniumyl]phenyl]-dimethyl-[(4-phenylphenyl)methyl]azanium
CID 154623453
3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine
CID 166084434
dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 142413098
benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
CID 87126496
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
CID 21044112
N,N-dimethyl-6-(4-methylphenyl)-3-phenyl-1,2,4-triazin-5-amine
CID 6403262
azane;ethyl-dimethyl-(4-methylphenyl)azanium;bromide
CID 175439237
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995

Frequently Asked Questions

What is the IUPAC name of dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium?
The IUPAC name of dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium (CID 176883549) is dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium.
What is the SMILES notation for dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium?
The canonical SMILES for dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium is Cc1ccc([N+](C)(C)Cc2nnc(-c3ccccc3)nn2)cc1.
What is the InChIKey of dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium?
The InChIKey is IGQNNTDNKVSSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N5/c1-14-9-11-16(12-10-14)23(2,3)13-17-19-21-18(22-20-17)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3/q+1.
What are the key properties of dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium?
dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium has a molecular weight of 306.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(4-methylphenyl)-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]azanium is sourced from PubChem (CID 176883549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).