2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium

C46H58NO12+ — CID 163821869

IUPAC2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium
SMILESCc1cc(C)cc(C(=O)OCC[NH2+]CC(OC(=O)c2cc(C)cc(C)c2)C2COCCOc3ccccc3OCCOCCOCCOc3ccccc3OCCO2)c1
InChIInChI=1S/C46H57NO12/c1-33-25-34(2)28-37(27-33)45(48)58-14-13-47-31-43(59-46(49)38-29-35(3)26-36(4)30-38)44-32-52-19-22-55-40-10-6-5-9-39(40)53-20-17-50-15-16-51-18-21-54-41-11-7-8-12-42(41)56-23-24-57-44/h5-12,25-30,43-44,47H,13-24,31-32H2,1-4H3/p+1
InChIKeyNWCGXZAHWZTAMG-UHFFFAOYSA-O
MW816.97 g/mol
LogP5.23
Rot. Bonds9

About 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium

2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium (PubChem CID 163821869) has the molecular formula C46H58NO12+ and a molecular weight of 816.97 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium
PubChem CID163821869
Molecular FormulaC46H58NO12+
Molecular Weight816.97 g/mol
Exact Mass816.40
IUPAC Name2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium
SMILESCc1cc(C)cc(C(=O)OCC[NH2+]CC(OC(=O)c2cc(C)cc(C)c2)C2COCCOc3ccccc3OCCOCCOCCOc3ccccc3OCCO2)c1
InChIInChI=1S/C46H57NO12/c1-33-25-34(2)28-37(27-33)45(48)58-14-13-47-31-43(59-46(49)38-29-35(3)26-36(4)30-38)44-32-52-19-22-55-40-10-6-5-9-39(40)53-20-17-50-15-16-51-18-21-54-41-11-7-8-12-42(41)56-23-24-57-44/h5-12,25-30,43-44,47H,13-24,31-32H2,1-4H3/p+1
InChIKeyNWCGXZAHWZTAMG-UHFFFAOYSA-O
XLogP5.23
TPSA143.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium with MolForge

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Related Compounds

(3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 71714308
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
[2-(1,4-dioxan-2-yl)-2-phenylethyl] acetate
CID 70623242
3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine
CID 10573229
2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid
CID 12883219
2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)octanoic acid
CID 12883222
2,3-dihydro-1,4-benzodioxin-3-yl-(3,5-dimethylphenyl)methanone
CID 65350957
2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 53314497
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
2-methoxy-1-[18-(2-methoxyacetyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]ethanone
CID 59630550
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium?
The IUPAC name of 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium (CID 163821869) is 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium.
What is the SMILES notation for 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium?
The canonical SMILES for 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium is Cc1cc(C)cc(C(=O)OCC[NH2+]CC(OC(=O)c2cc(C)cc(C)c2)C2COCCOc3ccccc3OCCOCCOCCOc3ccccc3OCCO2)c1.
What is the InChIKey of 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium?
The InChIKey is NWCGXZAHWZTAMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H57NO12/c1-33-25-34(2)28-37(27-33)45(48)58-14-13-47-31-43(59-46(49)38-29-35(3)26-36(4)30-38)44-32-52-19-22-55-40-10-6-5-9-39(40)53-20-17-50-15-16-51-18-21-54-41-11-7-8-12-42(41)56-23-24-57-44/h5-12,25-30,43-44,47H,13-24,31-32H2,1-4H3/p+1.
What are the key properties of 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium?
2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium has a molecular weight of 816.97 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzoyl)oxyethyl-[2-(3,5-dimethylbenzoyl)oxy-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-6-yl)ethyl]azanium is sourced from PubChem (CID 163821869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).