bis(decanedioic acid);tetrakis(4-methylbenzamide)

C52H72N4O12 — CID 139195155

IUPACbis(decanedioic acid);tetrakis(4-methylbenzamide)
SMILESCc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C10H18O4.4C8H9NO/c2*11-9(12)7-5-3-1-2-4-6-8-10(13)14;4*1-6-2-4-7(5-3-6)8(9)10/h2*1-8H2,(H,11,12)(H,13,14);4*2-5H,1H3,(H2,9,10)
InChIKeyFKOAWFSWIKPWPH-UHFFFAOYSA-N
MW945.16 g/mol
LogP8.93
Rot. Bonds22

About bis(decanedioic acid);tetrakis(4-methylbenzamide)

bis(decanedioic acid);tetrakis(4-methylbenzamide) (PubChem CID 139195155) has the molecular formula C52H72N4O12 and a molecular weight of 945.16 g/mol. Its IUPAC name is bis(decanedioic acid);tetrakis(4-methylbenzamide).

Molecular Properties

Compound Namebis(decanedioic acid);tetrakis(4-methylbenzamide)
PubChem CID139195155
Molecular FormulaC52H72N4O12
Molecular Weight945.16 g/mol
Exact Mass944.51
IUPAC Namebis(decanedioic acid);tetrakis(4-methylbenzamide)
SMILESCc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C10H18O4.4C8H9NO/c2*11-9(12)7-5-3-1-2-4-6-8-10(13)14;4*1-6-2-4-7(5-3-6)8(9)10/h2*1-8H2,(H,11,12)(H,13,14);4*2-5H,1H3,(H2,9,10)
InChIKeyFKOAWFSWIKPWPH-UHFFFAOYSA-N
XLogP8.93
TPSA321.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.16
LogP ≤ 58.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dodecanedioic acid;1,4-xylene
CID 66586315
nonanedioic acid;bis(pyridine-4-carboxamide)
CID 139205511
benzamide;hexanoic acid
CID 19438402
hexanoic acid;1,4-xylene
CID 23205671
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
10-(4-methylphenyl)decanoic acid
CID 54262490
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
benzene-1,4-dicarboxamide;undecanamide
CID 175165478
benzene-1,3-dicarboxamide;hexanedioic acid
CID 175137558
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522

Frequently Asked Questions

What is the IUPAC name of bis(decanedioic acid);tetrakis(4-methylbenzamide)?
The IUPAC name of bis(decanedioic acid);tetrakis(4-methylbenzamide) (CID 139195155) is bis(decanedioic acid);tetrakis(4-methylbenzamide).
What is the SMILES notation for bis(decanedioic acid);tetrakis(4-methylbenzamide)?
The canonical SMILES for bis(decanedioic acid);tetrakis(4-methylbenzamide) is Cc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.Cc1ccc(C(N)=O)cc1.O=C(O)CCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of bis(decanedioic acid);tetrakis(4-methylbenzamide)?
The InChIKey is FKOAWFSWIKPWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O4.4C8H9NO/c2*11-9(12)7-5-3-1-2-4-6-8-10(13)14;4*1-6-2-4-7(5-3-6)8(9)10/h2*1-8H2,(H,11,12)(H,13,14);4*2-5H,1H3,(H2,9,10).
What are the key properties of bis(decanedioic acid);tetrakis(4-methylbenzamide)?
bis(decanedioic acid);tetrakis(4-methylbenzamide) has a molecular weight of 945.16 g/mol, XLogP of 8.93, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(decanedioic acid);tetrakis(4-methylbenzamide) is sourced from PubChem (CID 139195155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).