[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium

C42H46N2O4+2 — CID 101211856

IUPAC[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium
SMILESCc1cc(C)cc(C(=O)OCc2ccc(C[NH2+]Cc3ccc(C[NH2+]Cc4ccc(COC(=O)c5cc(C)cc(C)c5)cc4)cc3)cc2)c1
InChIInChI=1S/C42H44N2O4/c1-29-17-30(2)20-39(19-29)41(45)47-27-37-13-9-35(10-14-37)25-43-23-33-5-7-34(8-6-33)24-44-26-36-11-15-38(16-12-36)28-48-42(46)40-21-31(3)18-32(4)22-40/h5-22,43-44H,23-28H2,1-4H3/p+2
InChIKeyYJYRGJAGNYIUPG-UHFFFAOYSA-P
MW642.84 g/mol
LogP6.16
Rot. Bonds14

About [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium

[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium (PubChem CID 101211856) has the molecular formula C42H46N2O4+2 and a molecular weight of 642.84 g/mol. Its IUPAC name is [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Name[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium
PubChem CID101211856
Molecular FormulaC42H46N2O4+2
Molecular Weight642.84 g/mol
Exact Mass642.34
IUPAC Name[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium
SMILESCc1cc(C)cc(C(=O)OCc2ccc(C[NH2+]Cc3ccc(C[NH2+]Cc4ccc(COC(=O)c5cc(C)cc(C)c5)cc4)cc3)cc2)c1
InChIInChI=1S/C42H44N2O4/c1-29-17-30(2)20-39(19-29)41(45)47-27-37-13-9-35(10-14-37)25-43-23-33-5-7-34(8-6-33)24-44-26-36-11-15-38(16-12-36)28-48-42(46)40-21-31(3)18-32(4)22-40/h5-22,43-44H,23-28H2,1-4H3/p+2
InChIKeyYJYRGJAGNYIUPG-UHFFFAOYSA-P
XLogP6.16
TPSA85.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium with MolForge

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Related Compounds

benzyl 3,5-dimethylbenzoate
CID 54359872
[4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium
CID 102211439
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
CID 107885829
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid
CID 11578903
(3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate
CID 18195643
benzyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylbenzoate
CID 167248446
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
phenylmethoxymethyl 3-amino-5-methylbenzoate
CID 102940370
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium?
The IUPAC name of [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium (CID 101211856) is [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium.
What is the SMILES notation for [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium?
The canonical SMILES for [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium is Cc1cc(C)cc(C(=O)OCc2ccc(C[NH2+]Cc3ccc(C[NH2+]Cc4ccc(COC(=O)c5cc(C)cc(C)c5)cc4)cc3)cc2)c1.
What is the InChIKey of [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium?
The InChIKey is YJYRGJAGNYIUPG-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H44N2O4/c1-29-17-30(2)20-39(19-29)41(45)47-27-37-13-9-35(10-14-37)25-43-23-33-5-7-34(8-6-33)24-44-26-36-11-15-38(16-12-36)28-48-42(46)40-21-31(3)18-32(4)22-40/h5-22,43-44H,23-28H2,1-4H3/p+2.
What are the key properties of [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium?
[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium has a molecular weight of 642.84 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 101211856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).