[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide

C30H47Br2F2N3O5 — CID 10146930

IUPAC[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide
SMILESCC[N+](CC)(CC)CC1=C(C(=O)OC)C(c2ccccc2OC(F)F)C(C(=O)OC)=C(C[N+](CC)(CC)CC)N1.[Br-].[Br-]
InChIInChI=1S/C30H46F2N3O5.2BrH/c1-9-34(10-2,11-3)19-22-26(28(36)38-7)25(21-17-15-16-18-24(21)40-30(31)32)27(29(37)39-8)23(33-22)20-35(12-4,13-5)14-6;;/h15-18,25,30H,9-14,19-20H2,1-8H3;2*1H/q+1;;/p-1
InChIKeyMATJGIQAKVNVHB-UHFFFAOYSA-M
MW727.53 g/mol
LogP-1.41
Rot. Bonds15

About [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide

[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide (PubChem CID 10146930) has the molecular formula C30H47Br2F2N3O5 and a molecular weight of 727.53 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide
PubChem CID10146930
Molecular FormulaC30H47Br2F2N3O5
Molecular Weight727.53 g/mol
Exact Mass725.19
IUPAC Name[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide
SMILESCC[N+](CC)(CC)CC1=C(C(=O)OC)C(c2ccccc2OC(F)F)C(C(=O)OC)=C(C[N+](CC)(CC)CC)N1.[Br-].[Br-]
InChIInChI=1S/C30H46F2N3O5.2BrH/c1-9-34(10-2,11-3)19-22-26(28(36)38-7)25(21-17-15-16-18-24(21)40-30(31)32)27(29(37)39-8)23(33-22)20-35(12-4,13-5)14-6;;/h15-18,25,30H,9-14,19-20H2,1-8H3;2*1H/q+1;;/p-1
InChIKeyMATJGIQAKVNVHB-UHFFFAOYSA-M
XLogP-1.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.53
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 139687706
methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773752
bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 101173503
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 71454743
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10885892
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8947585
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649685
5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 78319073

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide?
The IUPAC name of [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide (CID 10146930) is [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide.
What is the SMILES notation for [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide?
The canonical SMILES for [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide is CC[N+](CC)(CC)CC1=C(C(=O)OC)C(c2ccccc2OC(F)F)C(C(=O)OC)=C(C[N+](CC)(CC)CC)N1.[Br-].[Br-].
What is the InChIKey of [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide?
The InChIKey is MATJGIQAKVNVHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H46F2N3O5.2BrH/c1-9-34(10-2,11-3)19-22-26(28(36)38-7)25(21-17-15-16-18-24(21)40-30(31)32)27(29(37)39-8)23(33-22)20-35(12-4,13-5)14-6;;/h15-18,25,30H,9-14,19-20H2,1-8H3;2*1H/q+1;;/p-1.
What are the key properties of [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide?
[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide has a molecular weight of 727.53 g/mol, XLogP of -1.41, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide is sourced from PubChem (CID 10146930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).