[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium

C23H32N5+ — CID 7440614

IUPAC[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium
SMILESCc1cccc(-c2cc3nc4c(c(NCC(C)(C)C[NH+](C)C)n3n2)CCC4)c1
InChIInChI=1S/C23H31N5/c1-16-8-6-9-17(12-16)20-13-21-25-19-11-7-10-18(19)22(28(21)26-20)24-14-23(2,3)15-27(4)5/h6,8-9,12-13,24H,7,10-11,14-15H2,1-5H3/p+1
InChIKeyXRIYJJJJGFHBFG-UHFFFAOYSA-O
MW378.54 g/mol
LogP2.78
Rot. Bonds6

About [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium

[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium (PubChem CID 7440614) has the molecular formula C23H32N5+ and a molecular weight of 378.54 g/mol. Its IUPAC name is [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium
PubChem CID7440614
Molecular FormulaC23H32N5+
Molecular Weight378.54 g/mol
Exact Mass378.27
IUPAC Name[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium
SMILESCc1cccc(-c2cc3nc4c(c(NCC(C)(C)C[NH+](C)C)n3n2)CCC4)c1
InChIInChI=1S/C23H31N5/c1-16-8-6-9-17(12-16)20-13-21-25-19-11-7-10-18(19)22(28(21)26-20)24-14-23(2,3)15-27(4)5/h6,8-9,12-13,24H,7,10-11,14-15H2,1-5H3/p+1
InChIKeyXRIYJJJJGFHBFG-UHFFFAOYSA-O
XLogP2.78
TPSA46.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium with MolForge

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Related Compounds

N'-[2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 1441779
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441230
11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 1441157
[3-[[2-(3,4-dimethoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 7440570
1-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidin-4-ol
CID 1441698
[2-(3-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]hydrazine
CID 82270516
2-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230144
N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230142
3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol
CID 7435746
2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269902
2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230162
2-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230100

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium?
The IUPAC name of [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium (CID 7440614) is [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium.
What is the SMILES notation for [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium?
The canonical SMILES for [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium is Cc1cccc(-c2cc3nc4c(c(NCC(C)(C)C[NH+](C)C)n3n2)CCC4)c1.
What is the InChIKey of [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium?
The InChIKey is XRIYJJJJGFHBFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N5/c1-16-8-6-9-17(12-16)20-13-21-25-19-11-7-10-18(19)22(28(21)26-20)24-14-23(2,3)15-27(4)5/h6,8-9,12-13,24H,7,10-11,14-15H2,1-5H3/p+1.
What are the key properties of [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium?
[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium has a molecular weight of 378.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 7440614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).