trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium

C18H25N3O2+2 — CID 59981529

IUPACtrimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(-c2ccc([N+](C)(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N3O2/c1-20(2,3)15-9-7-14(8-10-15)17-12-11-16(21(4,5)6)13-18(17)19(22)23/h7-13H,1-6H3/q+2
InChIKeyQBJUNIYADYJPHE-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.66
Rot. Bonds4

About trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium

trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium (PubChem CID 59981529) has the molecular formula C18H25N3O2+2 and a molecular weight of 315.42 g/mol. Its IUPAC name is trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium
PubChem CID59981529
Molecular FormulaC18H25N3O2+2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametrimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(-c2ccc([N+](C)(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N3O2/c1-20(2,3)15-9-7-14(8-10-15)17-12-11-16(21(4,5)6)13-18(17)19(22)23/h7-13H,1-6H3/q+2
InChIKeyQBJUNIYADYJPHE-UHFFFAOYSA-N
XLogP3.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-nitrophenyl)-trimethylazanium chloride
CID 157061200
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
CID 174452895
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200167
3-nitro-4-phenylaniline
CID 19386766

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium?
The IUPAC name of trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium (CID 59981529) is trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium?
The canonical SMILES for trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium is C[N+](C)(C)c1ccc(-c2ccc([N+](C)(C)C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium?
The InChIKey is QBJUNIYADYJPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-20(2,3)15-9-7-14(8-10-15)17-12-11-16(21(4,5)6)13-18(17)19(22)23/h7-13H,1-6H3/q+2.
What are the key properties of trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium?
trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium has a molecular weight of 315.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium is sourced from PubChem (CID 59981529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).