bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate

C98H168N2O12 — CID 102587410

IUPACbis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCOC(=O)c2ccc(C(=O)OCCNC(=O)c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C98H168N2O12/c1-7-13-19-25-31-37-43-49-55-61-73-105-89-81-87(82-90(106-74-62-56-50-44-38-32-26-20-14-8-2)93(89)109-77-65-59-53-47-41-35-29-23-17-11-5)95(101)99-71-79-111-97(103)85-67-69-86(70-68-85)98(104)112-80-72-100-96(102)88-83-91(107-75-63-57-51-45-39-33-27-21-15-9-3)94(110-78-66-60-54-48-42-36-30-24-18-12-6)92(84-88)108-76-64-58-52-46-40-34-28-22-16-10-4/h67-70,81-84H,7-66,71-80H2,1-6H3,(H,99,101)(H,100,102)
InChIKeyWZBBCTLGAPBOSY-UHFFFAOYSA-N
MW1566.42 g/mol
LogP28.66
Rot. Bonds82

About bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate

bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate (PubChem CID 102587410) has the molecular formula C98H168N2O12 and a molecular weight of 1566.42 g/mol. Its IUPAC name is bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
PubChem CID102587410
Molecular FormulaC98H168N2O12
Molecular Weight1566.42 g/mol
Exact Mass1565.26
IUPAC Namebis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCOC(=O)c2ccc(C(=O)OCCNC(=O)c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C98H168N2O12/c1-7-13-19-25-31-37-43-49-55-61-73-105-89-81-87(82-90(106-74-62-56-50-44-38-32-26-20-14-8-2)93(89)109-77-65-59-53-47-41-35-29-23-17-11-5)95(101)99-71-79-111-97(103)85-67-69-86(70-68-85)98(104)112-80-72-100-96(102)88-83-91(107-75-63-57-51-45-39-33-27-21-15-9-3)94(110-78-66-60-54-48-42-36-30-24-18-12-6)92(84-88)108-76-64-58-52-46-40-34-28-22-16-10-4/h67-70,81-84H,7-66,71-80H2,1-6H3,(H,99,101)(H,100,102)
InChIKeyWZBBCTLGAPBOSY-UHFFFAOYSA-N
XLogP28.66
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds82
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.42
LogP ≤ 528.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937

Frequently Asked Questions

What is the IUPAC name of bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate (CID 102587410) is bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate is CCCCCCCCCCCCOc1cc(C(=O)NCCOC(=O)c2ccc(C(=O)OCCNC(=O)c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate?
The InChIKey is WZBBCTLGAPBOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H168N2O12/c1-7-13-19-25-31-37-43-49-55-61-73-105-89-81-87(82-90(106-74-62-56-50-44-38-32-26-20-14-8-2)93(89)109-77-65-59-53-47-41-35-29-23-17-11-5)95(101)99-71-79-111-97(103)85-67-69-86(70-68-85)98(104)112-80-72-100-96(102)88-83-91(107-75-63-57-51-45-39-33-27-21-15-9-3)94(110-78-66-60-54-48-42-36-30-24-18-12-6)92(84-88)108-76-64-58-52-46-40-34-28-22-16-10-4/h67-70,81-84H,7-66,71-80H2,1-6H3,(H,99,101)(H,100,102).
What are the key properties of bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate?
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate has a molecular weight of 1566.42 g/mol, XLogP of 28.66, 82 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 102587410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).