1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide

C58H108N2O3 — CID 101293037

IUPAC1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C58H108N2O3/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-50-59-57(61)54-48-49-55(56(53-54)63-52-47-44-41-38-35-24-21-18-15-12-9-6-3)58(62)60-51-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h48-49,53H,4-47,50-52H2,1-3H3,(H,59,61)(H,60,62)
InChIKeyGNZRPWHOJPBQQW-UHFFFAOYSA-N
MW881.51 g/mol
LogP18.75
Rot. Bonds50

About 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide

1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide (PubChem CID 101293037) has the molecular formula C58H108N2O3 and a molecular weight of 881.51 g/mol. Its IUPAC name is 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
PubChem CID101293037
Molecular FormulaC58H108N2O3
Molecular Weight881.51 g/mol
Exact Mass880.84
IUPAC Name1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C58H108N2O3/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-50-59-57(61)54-48-49-55(56(53-54)63-52-47-44-41-38-35-24-21-18-15-12-9-6-3)58(62)60-51-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h48-49,53H,4-47,50-52H2,1-3H3,(H,59,61)(H,60,62)
InChIKeyGNZRPWHOJPBQQW-UHFFFAOYSA-N
XLogP18.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.51
LogP ≤ 518.75
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
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
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-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide (CID 101293037) is 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide?
The InChIKey is GNZRPWHOJPBQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H108N2O3/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-50-59-57(61)54-48-49-55(56(53-54)63-52-47-44-41-38-35-24-21-18-15-12-9-6-3)58(62)60-51-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h48-49,53H,4-47,50-52H2,1-3H3,(H,59,61)(H,60,62).
What are the key properties of 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide?
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide has a molecular weight of 881.51 g/mol, XLogP of 18.75, 50 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 101293037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).