3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate

C32H29Cl6N6O2+ — CID 59986158

IUPAC3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
SMILESCN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCOC(=O)c3ccc(-c4nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n4)cc3)c2c1
InChIInChI=1S/C32H29Cl6N6O2/c1-42(2)23-12-10-21-16-22-11-13-24(43(3)4)18-26(22)44(25(21)17-23)14-5-15-46-28(45)20-8-6-19(7-9-20)27-39-29(31(33,34)35)41-30(40-27)32(36,37)38/h6-13,16-18H,5,14-15H2,1-4H3/q+1
InChIKeyQTHXVGXVBVQTEN-UHFFFAOYSA-N
MW742.34 g/mol
LogP8.16
Rot. Bonds8

About 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate

3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 59986158) has the molecular formula C32H29Cl6N6O2+ and a molecular weight of 742.34 g/mol. Its IUPAC name is 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Name3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
PubChem CID59986158
Molecular FormulaC32H29Cl6N6O2+
Molecular Weight742.34 g/mol
Exact Mass739.05
IUPAC Name3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
SMILESCN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCOC(=O)c3ccc(-c4nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n4)cc3)c2c1
InChIInChI=1S/C32H29Cl6N6O2/c1-42(2)23-12-10-21-16-22-11-13-24(43(3)4)18-26(22)44(25(21)17-23)14-5-15-46-28(45)20-8-6-19(7-9-20)27-39-29(31(33,34)35)41-30(40-27)32(36,37)38/h6-13,16-18H,5,14-15H2,1-4H3/q+1
InChIKeyQTHXVGXVBVQTEN-UHFFFAOYSA-N
XLogP8.16
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.34
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate
CID 177434369
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate
CID 87093763
methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate
CID 53310862
2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione
CID 46918482
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline
CID 59592160
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
CID 70858409
CID 70858409
6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane
CID 161468885
1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
CID 58875675
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline
CID 89122539
3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid
CID 159011649

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (CID 59986158) is 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCOC(=O)c3ccc(-c4nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n4)cc3)c2c1.
What is the InChIKey of 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The InChIKey is QTHXVGXVBVQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl6N6O2/c1-42(2)23-12-10-21-16-22-11-13-24(43(3)4)18-26(22)44(25(21)17-23)14-5-15-46-28(45)20-8-6-19(7-9-20)27-39-29(31(33,34)35)41-30(40-27)32(36,37)38/h6-13,16-18H,5,14-15H2,1-4H3/q+1.
What are the key properties of 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 742.34 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]propyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 59986158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).