trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium

C19H28N4O+2 — CID 3084454

IUPACtrimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(NC(=O)Nc2ccc([N+](C)(C)C)cc2)cc1
InChIInChI=1S/C19H27N4O/c1-22(2,3)17-11-7-15(8-12-17)20-19(24)21-16-9-13-18(14-10-16)23(4,5)6/h7-14H,1-6H3,(H-,20,21,24)/q+1/p+1
InChIKeyZXHFFWNGFCRINN-UHFFFAOYSA-O
MW328.46 g/mol
LogP3.72
Rot. Bonds4

About trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium

trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium (PubChem CID 3084454) has the molecular formula C19H28N4O+2 and a molecular weight of 328.46 g/mol. Its IUPAC name is trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium
PubChem CID3084454
Molecular FormulaC19H28N4O+2
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Nametrimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(NC(=O)Nc2ccc([N+](C)(C)C)cc2)cc1
InChIInChI=1S/C19H27N4O/c1-22(2,3)17-11-7-15(8-12-17)20-19(24)21-16-9-13-18(14-10-16)23(4,5)6/h7-14H,1-6H3,(H-,20,21,24)/q+1/p+1
InChIKeyZXHFFWNGFCRINN-UHFFFAOYSA-O
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethoxycarbonylamino)phenyl]-trimethylazanium
CID 174553866
trimethyl-[(4-methylphenyl)carbamoylamino]azanium
CID 134109961
1,3-bis(4-trimethylsilylphenyl)urea
CID 591689
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
1,3-bis(1-methylpyridin-1-ium-4-yl)urea
CID 71396431
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 100973286
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
CID 142308386

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium?
The IUPAC name of trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium (CID 3084454) is trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium is C[N+](C)(C)c1ccc(NC(=O)Nc2ccc([N+](C)(C)C)cc2)cc1.
What is the InChIKey of trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium?
The InChIKey is ZXHFFWNGFCRINN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N4O/c1-22(2,3)17-11-7-15(8-12-17)20-19(24)21-16-9-13-18(14-10-16)23(4,5)6/h7-14H,1-6H3,(H-,20,21,24)/q+1/p+1.
What are the key properties of trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium?
trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium has a molecular weight of 328.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[[4-(trimethylazaniumyl)phenyl]carbamoylamino]phenyl]azanium is sourced from PubChem (CID 3084454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).