2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide

C54H100N2O3 — CID 101292937

IUPAC2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCC)c1
InChIInChI=1S/C54H100N2O3/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-46-55-53(57)50-44-45-51(52(49-50)59-48-43-40-37-18-15-12-9-6-3)54(58)56-47-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h44-45,49H,4-43,46-48H2,1-3H3,(H,55,57)(H,56,58)
InChIKeyURLYBVCTXNATLJ-UHFFFAOYSA-N
MW825.40 g/mol
LogP17.19
Rot. Bonds46

About 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide

2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide (PubChem CID 101292937) has the molecular formula C54H100N2O3 and a molecular weight of 825.40 g/mol. Its IUPAC name is 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
PubChem CID101292937
Molecular FormulaC54H100N2O3
Molecular Weight825.40 g/mol
Exact Mass824.77
IUPAC Name2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCC)c1
InChIInChI=1S/C54H100N2O3/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-46-55-53(57)50-44-45-51(52(49-50)59-48-43-40-37-18-15-12-9-6-3)54(58)56-47-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h44-45,49H,4-43,46-48H2,1-3H3,(H,55,57)(H,56,58)
InChIKeyURLYBVCTXNATLJ-UHFFFAOYSA-N
XLogP17.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.40
LogP ≤ 517.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
4-butoxy-N-hexadecylbenzamide
CID 4936106
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
2-octadecoxyterephthalic acid
CID 142668937

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide?
The IUPAC name of 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide (CID 101292937) is 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCC)c1.
What is the InChIKey of 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide?
The InChIKey is URLYBVCTXNATLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H100N2O3/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-46-55-53(57)50-44-45-51(52(49-50)59-48-43-40-37-18-15-12-9-6-3)54(58)56-47-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h44-45,49H,4-43,46-48H2,1-3H3,(H,55,57)(H,56,58).
What are the key properties of 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide?
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide has a molecular weight of 825.40 g/mol, XLogP of 17.19, 46 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 101292937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).