2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide

C61H112N4O4 — CID 146329871

IUPAC2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(C(=O)NCCCCCCCCCCCCCCCCC)c(C(=O)NCC(CC)CCCC)cc1C(=O)NCC(CC)CCCC
InChIInChI=1S/C61H112N4O4/c1-7-13-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-63-59(67)55-48-54(58(66)62-46-42-40-38-36-34-32-30-28-26-24-22-20-18-14-8-2)56(60(68)64-50-52(11-5)44-15-9-3)49-57(55)61(69)65-51-53(12-6)45-16-10-4/h48-49,52-53H,7-47,50-51H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,65,69)
InChIKeyOOXMPFMMDJLYLL-UHFFFAOYSA-N
MW965.59 g/mol
LogP17.17
Rot. Bonds49

About 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide

2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide (PubChem CID 146329871) has the molecular formula C61H112N4O4 and a molecular weight of 965.59 g/mol. Its IUPAC name is 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide.

Molecular Properties

Compound Name2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide
PubChem CID146329871
Molecular FormulaC61H112N4O4
Molecular Weight965.59 g/mol
Exact Mass964.87
IUPAC Name2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(C(=O)NCCCCCCCCCCCCCCCCC)c(C(=O)NCC(CC)CCCC)cc1C(=O)NCC(CC)CCCC
InChIInChI=1S/C61H112N4O4/c1-7-13-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-63-59(67)55-48-54(58(66)62-46-42-40-38-36-34-32-30-28-26-24-22-20-18-14-8-2)56(60(68)64-50-52(11-5)44-15-9-3)49-57(55)61(69)65-51-53(12-6)45-16-10-4/h48-49,52-53H,7-47,50-51H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,65,69)
InChIKeyOOXMPFMMDJLYLL-UHFFFAOYSA-N
XLogP17.17
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.59
LogP ≤ 517.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide with MolForge

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Related Compounds

1-N,5-N-didodecyl-2-N,4-N-bis(2-ethylhexyl)benzene-1,2,4,5-tetracarboxamide
CID 122598400
N-(2-ethylhexyl)-2-hydroxybenzamide
CID 66524068
N-[(2S)-2-ethylhexyl]-2-iodo-4-methylbenzamide
CID 100527557
2-bromo-N-(2-ethylhexyl)-5-methylbenzamide
CID 81109580
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218
5-chloro-N-(2-ethylhexyl)-2-hydroxybenzamide
CID 14692803
N-[(2R)-2-ethylhexyl]-2-methylfuran-3-carboxamide
CID 40537880
N-(2-ethylhexyl)-2-(methylamino)benzamide
CID 61377678
2-amino-N-(2-ethylhexyl)-3-methylbenzamide
CID 103604526
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791
2-N,6-N-bis(2-ethylhexyl)pyridine-2,6-dicarboxamide
CID 5210058

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide?
The IUPAC name of 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide (CID 146329871) is 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide.
What is the SMILES notation for 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide?
The canonical SMILES for 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1cc(C(=O)NCCCCCCCCCCCCCCCCC)c(C(=O)NCC(CC)CCCC)cc1C(=O)NCC(CC)CCCC.
What is the InChIKey of 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide?
The InChIKey is OOXMPFMMDJLYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H112N4O4/c1-7-13-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-63-59(67)55-48-54(58(66)62-46-42-40-38-36-34-32-30-28-26-24-22-20-18-14-8-2)56(60(68)64-50-52(11-5)44-15-9-3)49-57(55)61(69)65-51-53(12-6)45-16-10-4/h48-49,52-53H,7-47,50-51H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,65,69).
What are the key properties of 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide?
2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide has a molecular weight of 965.59 g/mol, XLogP of 17.17, 49 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide is sourced from PubChem (CID 146329871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).