3-N,3-N-didodecylbenzene-1,3-dicarboxamide

C32H56N2O2 — CID 70541618

IUPAC3-N,3-N-didodecylbenzene-1,3-dicarboxamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C32H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-26-34(27-22-20-18-16-14-12-10-8-6-4-2)32(36)30-25-23-24-29(28-30)31(33)35/h23-25,28H,3-22,26-27H2,1-2H3,(H2,33,35)
InChIKeyNEXITMLKYQPYLV-UHFFFAOYSA-N
MW500.81 g/mol
LogP9.07
Rot. Bonds24

About 3-N,3-N-didodecylbenzene-1,3-dicarboxamide

3-N,3-N-didodecylbenzene-1,3-dicarboxamide (PubChem CID 70541618) has the molecular formula C32H56N2O2 and a molecular weight of 500.81 g/mol. Its IUPAC name is 3-N,3-N-didodecylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N,3-N-didodecylbenzene-1,3-dicarboxamide
PubChem CID70541618
Molecular FormulaC32H56N2O2
Molecular Weight500.81 g/mol
Exact Mass500.43
IUPAC Name3-N,3-N-didodecylbenzene-1,3-dicarboxamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C32H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-26-34(27-22-20-18-16-14-12-10-8-6-4-2)32(36)30-25-23-24-29(28-30)31(33)35/h23-25,28H,3-22,26-27H2,1-2H3,(H2,33,35)
InChIKeyNEXITMLKYQPYLV-UHFFFAOYSA-N
XLogP9.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N,N-didecylbenzamide
CID 19389018
3-methyl-N,N-di(undecyl)benzamide
CID 533252
3-fluoro-N,N-di(nonyl)benzamide
CID 533098
1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide
CID 121284589
N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide
CID 82103769
3-(aminomethyl)-N,N-dibutylbenzamide
CID 28982335
N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
3-[(3-carbamoylbenzoyl)-ethylamino]propanoic acid
CID 61006679
4-amino-N,N-didodecylbenzamide
CID 5077826
N-decyl-N-ethyl-3-(trifluoromethyl)benzamide
CID 91726464
3-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide
CID 54906297
N-(2-amino-2-oxoethyl)-3-bromo-N-butylbenzamide
CID 60766751

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-didodecylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N,3-N-didodecylbenzene-1,3-dicarboxamide (CID 70541618) is 3-N,3-N-didodecylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N,3-N-didodecylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N,3-N-didodecylbenzene-1,3-dicarboxamide is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-N,3-N-didodecylbenzene-1,3-dicarboxamide?
The InChIKey is NEXITMLKYQPYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-26-34(27-22-20-18-16-14-12-10-8-6-4-2)32(36)30-25-23-24-29(28-30)31(33)35/h23-25,28H,3-22,26-27H2,1-2H3,(H2,33,35).
What are the key properties of 3-N,3-N-didodecylbenzene-1,3-dicarboxamide?
3-N,3-N-didodecylbenzene-1,3-dicarboxamide has a molecular weight of 500.81 g/mol, XLogP of 9.07, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-didodecylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 70541618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).