1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide

C78H148N2O3 — CID 101293047

IUPAC1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C78H148N2O3/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-59-62-65-70-79-77(81)74-68-69-75(76(73-74)83-72-67-64-61-58-55-24-21-18-15-12-9-6-3)78(82)80-71-66-63-60-57-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h68-69,73H,4-67,70-72H2,1-3H3,(H,79,81)(H,80,82)
InChIKeyLWIGUTKXKQYSRQ-UHFFFAOYSA-N
MW1162.05 g/mol
LogP26.55
Rot. Bonds70

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

1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide (PubChem CID 101293047) has the molecular formula C78H148N2O3 and a molecular weight of 1162.05 g/mol. Its IUPAC name is 1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
PubChem CID101293047
Molecular FormulaC78H148N2O3
Molecular Weight1162.05 g/mol
Exact Mass1161.15
IUPAC Name1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C78H148N2O3/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-59-62-65-70-79-77(81)74-68-69-75(76(73-74)83-72-67-64-61-58-55-24-21-18-15-12-9-6-3)78(82)80-71-66-63-60-57-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h68-69,73H,4-67,70-72H2,1-3H3,(H,79,81)(H,80,82)
InChIKeyLWIGUTKXKQYSRQ-UHFFFAOYSA-N
XLogP26.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds70
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.05
LogP ≤ 526.55
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
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 1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide (CID 101293047) is 1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide?
The InChIKey is LWIGUTKXKQYSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H148N2O3/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-59-62-65-70-79-77(81)74-68-69-75(76(73-74)83-72-67-64-61-58-55-24-21-18-15-12-9-6-3)78(82)80-71-66-63-60-57-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h68-69,73H,4-67,70-72H2,1-3H3,(H,79,81)(H,80,82).
What are the key properties of 1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide?
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide has a molecular weight of 1162.05 g/mol, XLogP of 26.55, 70 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(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 101293047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).