2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide

C81H154N2O3 — CID 101293122

IUPAC2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C81H154N2O3/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-48-50-53-56-59-62-65-68-73-82-80(84)77-71-72-78(79(76-77)86-75-70-67-64-61-58-55-52-27-24-21-18-15-12-9-6-3)81(85)83-74-69-66-63-60-57-54-51-49-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h71-72,76H,4-70,73-75H2,1-3H3,(H,82,84)(H,83,85)
InChIKeyJTDCKRZGCDRTGS-UHFFFAOYSA-N
MW1204.13 g/mol
LogP27.72
Rot. Bonds73

About 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide

2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide (PubChem CID 101293122) has the molecular formula C81H154N2O3 and a molecular weight of 1204.13 g/mol. Its IUPAC name is 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
PubChem CID101293122
Molecular FormulaC81H154N2O3
Molecular Weight1204.13 g/mol
Exact Mass1203.20
IUPAC Name2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C81H154N2O3/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-48-50-53-56-59-62-65-68-73-82-80(84)77-71-72-78(79(76-77)86-75-70-67-64-61-58-55-52-27-24-21-18-15-12-9-6-3)81(85)83-74-69-66-63-60-57-54-51-49-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h71-72,76H,4-70,73-75H2,1-3H3,(H,82,84)(H,83,85)
InChIKeyJTDCKRZGCDRTGS-UHFFFAOYSA-N
XLogP27.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds73
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.13
LogP ≤ 527.72
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
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
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-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide (CID 101293122) is 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide?
The InChIKey is JTDCKRZGCDRTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H154N2O3/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-48-50-53-56-59-62-65-68-73-82-80(84)77-71-72-78(79(76-77)86-75-70-67-64-61-58-55-52-27-24-21-18-15-12-9-6-3)81(85)83-74-69-66-63-60-57-54-51-49-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h71-72,76H,4-70,73-75H2,1-3H3,(H,82,84)(H,83,85).
What are the key properties of 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide?
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide has a molecular weight of 1204.13 g/mol, XLogP of 27.72, 73 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 101293122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).