[3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium

C46H56NO8+ — CID 20760557

IUPAC[3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCC(c1ccccc1)c1cc(COC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC(=O)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C46H55NO8/c1-30(2)47(31(3)4)27-26-38(33-14-12-11-13-15-33)39-28-32(29-52-41(48)34-17-21-36(22-18-34)53-43(50)45(5,6)7)16-25-40(39)55-42(49)35-19-23-37(24-20-35)54-44(51)46(8,9)10/h11-25,28,30-31,38H,26-27,29H2,1-10H3/p+1
InChIKeyITWZOFMVYJASKN-UHFFFAOYSA-O
MW750.95 g/mol
LogP8.39
Rot. Bonds14

About [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium

[3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium (PubChem CID 20760557) has the molecular formula C46H56NO8+ and a molecular weight of 750.95 g/mol. Its IUPAC name is [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium
PubChem CID20760557
Molecular FormulaC46H56NO8+
Molecular Weight750.95 g/mol
Exact Mass750.40
IUPAC Name[3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCC(c1ccccc1)c1cc(COC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC(=O)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C46H55NO8/c1-30(2)47(31(3)4)27-26-38(33-14-12-11-13-15-33)39-28-32(29-52-41(48)34-17-21-36(22-18-34)53-43(50)45(5,6)7)16-25-40(39)55-42(49)35-19-23-37(24-20-35)54-44(51)46(8,9)10/h11-25,28,30-31,38H,26-27,29H2,1-10H3/p+1
InChIKeyITWZOFMVYJASKN-UHFFFAOYSA-O
XLogP8.39
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium with MolForge

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Related Compounds

[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate
CID 139729884
[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074
benzyl 4-acetyloxybenzoate
CID 734064
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate
CID 151257385
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
benzyl 4-propan-2-yloxybenzoate
CID 70079883
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium?
The IUPAC name of [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium (CID 20760557) is [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium.
What is the SMILES notation for [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium?
The canonical SMILES for [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium is CC(C)[NH+](CCC(c1ccccc1)c1cc(COC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC(=O)C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium?
The InChIKey is ITWZOFMVYJASKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H55NO8/c1-30(2)47(31(3)4)27-26-38(33-14-12-11-13-15-33)39-28-32(29-52-41(48)34-17-21-36(22-18-34)53-43(50)45(5,6)7)16-25-40(39)55-42(49)35-19-23-37(24-20-35)54-44(51)46(8,9)10/h11-25,28,30-31,38H,26-27,29H2,1-10H3/p+1.
What are the key properties of [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium?
[3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium has a molecular weight of 750.95 g/mol, XLogP of 8.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium is sourced from PubChem (CID 20760557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).