2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate

C60H68N6O12 — CID 156726688

IUPAC2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(N(C)C)cc2)C(OC(=O)c2ccc(N(C)C)cc2)C(OC(=O)c2ccc(N(C)C)cc2)C(COC(=O)c2ccc(N(C)C)cc2)OC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C60H68N6O12/c1-61(2)45-25-13-39(14-26-45)55(67)73-37-51(75-57(69)41-17-29-47(30-18-41)63(5)6)53(77-59(71)43-21-33-49(34-22-43)65(9)10)54(78-60(72)44-23-35-50(36-24-44)66(11)12)52(76-58(70)42-19-31-48(32-20-42)64(7)8)38-74-56(68)40-15-27-46(28-16-40)62(3)4/h13-36,51-54H,37-38H2,1-12H3
InChIKeyWNGHPRJKHHSOPG-UHFFFAOYSA-N
MW1065.23 g/mol
LogP8.00
Rot. Bonds23

About 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate

2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate (PubChem CID 156726688) has the molecular formula C60H68N6O12 and a molecular weight of 1065.23 g/mol. Its IUPAC name is 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
PubChem CID156726688
Molecular FormulaC60H68N6O12
Molecular Weight1065.23 g/mol
Exact Mass1064.49
IUPAC Name2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(N(C)C)cc2)C(OC(=O)c2ccc(N(C)C)cc2)C(OC(=O)c2ccc(N(C)C)cc2)C(COC(=O)c2ccc(N(C)C)cc2)OC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C60H68N6O12/c1-61(2)45-25-13-39(14-26-45)55(67)73-37-51(75-57(69)41-17-29-47(30-18-41)63(5)6)53(77-59(71)43-21-33-49(34-22-43)65(9)10)54(78-60(72)44-23-35-50(36-24-44)66(11)12)52(76-58(70)42-19-31-48(32-20-42)64(7)8)38-74-56(68)40-15-27-46(28-16-40)62(3)4/h13-36,51-54H,37-38H2,1-12H3
InChIKeyWNGHPRJKHHSOPG-UHFFFAOYSA-N
XLogP8.00
TPSA177.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.23
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate with MolForge

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Related Compounds

2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate
CID 57145427
ethane;pentan-3-yl 4-(dimethylamino)benzoate
CID 142196219
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
CID 91007608
CID 70858409
CID 70858409
2-(2-methylprop-1-enoxy)ethyl 4-(dimethylamino)benzoate
CID 152620766
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
[2-(N-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519333

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate?
The IUPAC name of 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate (CID 156726688) is 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate?
The canonical SMILES for 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(N(C)C)cc2)C(OC(=O)c2ccc(N(C)C)cc2)C(OC(=O)c2ccc(N(C)C)cc2)C(COC(=O)c2ccc(N(C)C)cc2)OC(=O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate?
The InChIKey is WNGHPRJKHHSOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N6O12/c1-61(2)45-25-13-39(14-26-45)55(67)73-37-51(75-57(69)41-17-29-47(30-18-41)63(5)6)53(77-59(71)43-21-33-49(34-22-43)65(9)10)54(78-60(72)44-23-35-50(36-24-44)66(11)12)52(76-58(70)42-19-31-48(32-20-42)64(7)8)38-74-56(68)40-15-27-46(28-16-40)62(3)4/h13-36,51-54H,37-38H2,1-12H3.
What are the key properties of 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate?
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate has a molecular weight of 1065.23 g/mol, XLogP of 8.00, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 156726688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).