benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate

C132H146N8O20+4 — CID 158906659

IUPACbenzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate
SMILESCC.CC.CC.CC.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCn4cc[n+](C)c4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCn4cc[n+](C)c4)cc3)cc2)cc1.c1ccccc1
InChIInChI=1S/C32H33N2O5.C30H29N2O5.C29H29N2O5.C27H25N2O5.C6H6.4C2H6/c1-22-6-8-25(9-7-22)31(35)38-29-14-15-30(24(3)23(29)2)39-32(36)26-10-12-28(13-11-26)37-21-20-34-18-16-27(17-19-34)33(4)5;1-22-4-6-23(7-5-22)29(33)36-27-12-14-28(15-13-27)37-30(34)24-8-10-26(11-9-24)35-21-20-32-18-16-25(17-19-32)31(2)3;1-20-5-7-23(8-6-20)28(32)35-26-13-14-27(22(3)21(26)2)36-29(33)24-9-11-25(12-10-24)34-18-17-31-16-15-30(4)19-31;1-20-3-5-21(6-4-20)26(30)33-24-11-13-25(14-12-24)34-27(31)22-7-9-23(10-8-22)32-18-17-29-16-15-28(2)19-29;1-2-4-6-5-3-1;4*1-2/h6-19H,20-21H2,1-5H3;4-19H,20-21H2,1-3H3;5-16,19H,17-18H2,1-4H3;3-16,19H,17-18H2,1-2H3;1-6H;4*1-2H3/q4*+1;;;;;
InChIKeyJGDANEJJVFOMPU-UHFFFAOYSA-N
MW2164.66 g/mol
LogP25.03
Rot. Bonds34

About benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate

benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate (PubChem CID 158906659) has the molecular formula C132H146N8O20+4 and a molecular weight of 2164.66 g/mol. Its IUPAC name is benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Namebenzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate
PubChem CID158906659
Molecular FormulaC132H146N8O20+4
Molecular Weight2164.66 g/mol
Exact Mass2163.06
IUPAC Namebenzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate
SMILESCC.CC.CC.CC.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCn4cc[n+](C)c4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCn4cc[n+](C)c4)cc3)cc2)cc1.c1ccccc1
InChIInChI=1S/C32H33N2O5.C30H29N2O5.C29H29N2O5.C27H25N2O5.C6H6.4C2H6/c1-22-6-8-25(9-7-22)31(35)38-29-14-15-30(24(3)23(29)2)39-32(36)26-10-12-28(13-11-26)37-21-20-34-18-16-27(17-19-34)33(4)5;1-22-4-6-23(7-5-22)29(33)36-27-12-14-28(15-13-27)37-30(34)24-8-10-26(11-9-24)35-21-20-32-18-16-25(17-19-32)31(2)3;1-20-5-7-23(8-6-20)28(32)35-26-13-14-27(22(3)21(26)2)36-29(33)24-9-11-25(12-10-24)34-18-17-31-16-15-30(4)19-31;1-20-3-5-21(6-4-20)26(30)33-24-11-13-25(14-12-24)34-27(31)22-7-9-23(10-8-22)32-18-17-29-16-15-28(2)19-29;1-2-4-6-5-3-1;4*1-2/h6-19H,20-21H2,1-5H3;4-19H,20-21H2,1-3H3;5-16,19H,17-18H2,1-4H3;3-16,19H,17-18H2,1-2H3;1-6H;4*1-2H3/q4*+1;;;;;
InChIKeyJGDANEJJVFOMPU-UHFFFAOYSA-N
XLogP25.03
TPSA279.18 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002164.66
LogP ≤ 525.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate with MolForge

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Related Compounds

[2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
CID 89398527
bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide
CID 159194836
[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59002288
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012904
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472465
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884

Frequently Asked Questions

What is the IUPAC name of benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate?
The IUPAC name of benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate (CID 158906659) is benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate?
The canonical SMILES for benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate is CC.CC.CC.CC.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCn4cc[n+](C)c4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCn4cc[n+](C)c4)cc3)cc2)cc1.c1ccccc1.
What is the InChIKey of benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate?
The InChIKey is JGDANEJJVFOMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2O5.C30H29N2O5.C29H29N2O5.C27H25N2O5.C6H6.4C2H6/c1-22-6-8-25(9-7-22)31(35)38-29-14-15-30(24(3)23(29)2)39-32(36)26-10-12-28(13-11-26)37-21-20-34-18-16-27(17-19-34)33(4)5;1-22-4-6-23(7-5-22)29(33)36-27-12-14-28(15-13-27)37-30(34)24-8-10-26(11-9-24)35-21-20-32-18-16-25(17-19-32)31(2)3;1-20-5-7-23(8-6-20)28(32)35-26-13-14-27(22(3)21(26)2)36-29(33)24-9-11-25(12-10-24)34-18-17-31-16-15-30(4)19-31;1-20-3-5-21(6-4-20)26(30)33-24-11-13-25(14-12-24)34-27(31)22-7-9-23(10-8-22)32-18-17-29-16-15-28(2)19-29;1-2-4-6-5-3-1;4*1-2/h6-19H,20-21H2,1-5H3;4-19H,20-21H2,1-3H3;5-16,19H,17-18H2,1-4H3;3-16,19H,17-18H2,1-2H3;1-6H;4*1-2H3/q4*+1;;;;;.
What are the key properties of benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate?
benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate has a molecular weight of 2164.66 g/mol, XLogP of 25.03, 34 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 158906659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).