1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide

C56H104N2O3 — CID 101292840

IUPAC1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C56H104N2O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-57-55(59)52-46-47-53(54(51-52)61-50-45-12-9-6-3)56(60)58-49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h46-47,51H,4-45,48-50H2,1-3H3,(H,57,59)(H,58,60)
InChIKeyXTPCXLSLAOQFFK-UHFFFAOYSA-N
MW853.46 g/mol
LogP17.97
Rot. Bonds48

About 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide

1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide (PubChem CID 101292840) has the molecular formula C56H104N2O3 and a molecular weight of 853.46 g/mol. Its IUPAC name is 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
PubChem CID101292840
Molecular FormulaC56H104N2O3
Molecular Weight853.46 g/mol
Exact Mass852.80
IUPAC Name1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C56H104N2O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-57-55(59)52-46-47-53(54(51-52)61-50-45-12-9-6-3)56(60)58-49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h46-47,51H,4-45,48-50H2,1-3H3,(H,57,59)(H,58,60)
InChIKeyXTPCXLSLAOQFFK-UHFFFAOYSA-N
XLogP17.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.46
LogP ≤ 517.97
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
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
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
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 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide (CID 101292840) is 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide is CCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCC)c1.
What is the InChIKey of 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide?
The InChIKey is XTPCXLSLAOQFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H104N2O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-57-55(59)52-46-47-53(54(51-52)61-50-45-12-9-6-3)56(60)58-49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h46-47,51H,4-45,48-50H2,1-3H3,(H,57,59)(H,58,60).
What are the key properties of 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide?
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide has a molecular weight of 853.46 g/mol, XLogP of 17.97, 48 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 101292840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).