[bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium

C41H35F6N10+ — CID 123209019

IUPAC[bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium
SMILESCC[N+](c1ncccc1C)(N(c1ncccc1C)c1ncccc1C)N(c1nccc2ccccc12)N(c1ncccc1C(F)(F)F)c1ncccc1C(F)(F)F
InChIInChI=1S/C41H35F6N10/c1-5-57(39-29(4)15-10-25-53-39,55(34-27(2)13-8-21-48-34)35-28(3)14-9-22-49-35)56(36-31-17-7-6-16-30(31)20-26-52-36)54(37-32(40(42,43)44)18-11-23-50-37)38-33(41(45,46)47)19-12-24-51-38/h6-26H,5H2,1-4H3/q+1
InChIKeyXVCIFZIQXYFNOM-UHFFFAOYSA-N
MW781.79 g/mol
LogP10.43
Rot. Bonds10

About [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium

[bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium (PubChem CID 123209019) has the molecular formula C41H35F6N10+ and a molecular weight of 781.79 g/mol. Its IUPAC name is [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium.

Molecular Properties

Compound Name[bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium
PubChem CID123209019
Molecular FormulaC41H35F6N10+
Molecular Weight781.79 g/mol
Exact Mass781.29
IUPAC Name[bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium
SMILESCC[N+](c1ncccc1C)(N(c1ncccc1C)c1ncccc1C)N(c1nccc2ccccc12)N(c1ncccc1C(F)(F)F)c1ncccc1C(F)(F)F
InChIInChI=1S/C41H35F6N10/c1-5-57(39-29(4)15-10-25-53-39,55(34-27(2)13-8-21-48-34)35-28(3)14-9-22-49-35)56(36-31-17-7-6-16-30(31)20-26-52-36)54(37-32(40(42,43)44)18-11-23-50-37)38-33(41(45,46)47)19-12-24-51-38/h6-26H,5H2,1-4H3/q+1
InChIKeyXVCIFZIQXYFNOM-UHFFFAOYSA-N
XLogP10.43
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.79
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium with MolForge

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Launch Full Analysis

Related Compounds

1-Pyridin-4-ylmethyl-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
CID 20875737
1-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piperazin-1-yl]phthalazine
CID 25066520
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(2-methyl-4-pyridinyl)-2,7-naphthyridin-1-amine
CID 72694226
1-(Pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
CID 3241963
1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine
CID 90644083
N'-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-N'-[(6-fluoro-1-isoquinolyl)methyl]butane-1,4-diamine
CID 176457197
2,7-Bis(di-2-pyridylfluoromethyl)-1,8-naphthyridine
CID 102367352
N~1~,N~4~-Di(pyridin-2-yl)phthalazine-1,4-diamine
CID 5185753
N-(4-(difluoromethyl)pyridin-2-yl)-6-(4-methylpyridin-3-yl)isoquinolin-3-amine
CID 158681383
Bis(benzyldi(2-pyridyl)amine)platinum(II) triflate
CID 139174362
Bis(2-cyanobenzyldi(2-pyridyl)amine)platinum(II) triflate
CID 139174364
Cobalt(3+);bis(1,8-naphthyridine);bis(1,1,1,2,2-pentafluoroethane);hexafluorophosphate
CID 176424461

Frequently Asked Questions

What is the IUPAC name of [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium?
The IUPAC name of [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium (CID 123209019) is [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium.
What is the SMILES notation for [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium?
The canonical SMILES for [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium is CC[N+](c1ncccc1C)(N(c1ncccc1C)c1ncccc1C)N(c1nccc2ccccc12)N(c1ncccc1C(F)(F)F)c1ncccc1C(F)(F)F.
What is the InChIKey of [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium?
The InChIKey is XVCIFZIQXYFNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F6N10/c1-5-57(39-29(4)15-10-25-53-39,55(34-27(2)13-8-21-48-34)35-28(3)14-9-22-49-35)56(36-31-17-7-6-16-30(31)20-26-52-36)54(37-32(40(42,43)44)18-11-23-50-37)38-33(41(45,46)47)19-12-24-51-38/h6-26H,5H2,1-4H3/q+1.
What are the key properties of [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium?
[bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium has a molecular weight of 781.79 g/mol, XLogP of 10.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3-methyl-2-pyridinyl)amino]-[[bis[3-(trifluoromethyl)-2-pyridinyl]amino]-isoquinolin-1-ylamino]-ethyl-(3-methyl-2-pyridinyl)azanium is sourced from PubChem (CID 123209019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).