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

C75H142N2O3 — CID 101293119

IUPAC2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C75H142N2O3/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-47-50-53-56-59-62-67-76-74(78)71-65-66-72(73(70-71)80-69-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)75(79)77-68-63-60-57-54-51-48-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h65-66,70H,4-64,67-69H2,1-3H3,(H,76,78)(H,77,79)
InChIKeyAXLPFKPRWNEDQH-UHFFFAOYSA-N
MW1119.97 g/mol
LogP25.38
Rot. Bonds67

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

2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide (PubChem CID 101293119) has the molecular formula C75H142N2O3 and a molecular weight of 1119.97 g/mol. Its IUPAC name is 2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
PubChem CID101293119
Molecular FormulaC75H142N2O3
Molecular Weight1119.97 g/mol
Exact Mass1119.10
IUPAC Name2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C75H142N2O3/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-47-50-53-56-59-62-67-76-74(78)71-65-66-72(73(70-71)80-69-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)75(79)77-68-63-60-57-54-51-48-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h65-66,70H,4-64,67-69H2,1-3H3,(H,76,78)(H,77,79)
InChIKeyAXLPFKPRWNEDQH-UHFFFAOYSA-N
XLogP25.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds67
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.97
LogP ≤ 525.38
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-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-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide (CID 101293119) is 2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide is CCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide?
The InChIKey is AXLPFKPRWNEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H142N2O3/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-47-50-53-56-59-62-67-76-74(78)71-65-66-72(73(70-71)80-69-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)75(79)77-68-63-60-57-54-51-48-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h65-66,70H,4-64,67-69H2,1-3H3,(H,76,78)(H,77,79).
What are the key properties of 2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide?
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide has a molecular weight of 1119.97 g/mol, XLogP of 25.38, 67 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(pentacosyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 101293119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).