1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide

C48H90N4O2 — CID 139956764

IUPAC1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
SMILESCCCCCCCCCN(CCCCCCCCC)CCNC(=O)c1ccccc1C(=O)NCCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C48H90N4O2/c1-5-9-13-17-21-25-31-39-51(40-32-26-22-18-14-10-6-2)43-37-49-47(53)45-35-29-30-36-46(45)48(54)50-38-44-52(41-33-27-23-19-15-11-7-3)42-34-28-24-20-16-12-8-4/h29-30,35-36H,5-28,31-34,37-44H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyBMEKPBWJXGRWAT-UHFFFAOYSA-N
MW755.27 g/mol
LogP12.75
Rot. Bonds40

About 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide

1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide (PubChem CID 139956764) has the molecular formula C48H90N4O2 and a molecular weight of 755.27 g/mol. Its IUPAC name is 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
PubChem CID139956764
Molecular FormulaC48H90N4O2
Molecular Weight755.27 g/mol
Exact Mass754.71
IUPAC Name1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
SMILESCCCCCCCCCN(CCCCCCCCC)CCNC(=O)c1ccccc1C(=O)NCCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C48H90N4O2/c1-5-9-13-17-21-25-31-39-51(40-32-26-22-18-14-10-6-2)43-37-49-47(53)45-35-29-30-36-46(45)48(54)50-38-44-52(41-33-27-23-19-15-11-7-3)42-34-28-24-20-16-12-8-4/h29-30,35-36H,5-28,31-34,37-44H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyBMEKPBWJXGRWAT-UHFFFAOYSA-N
XLogP12.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.27
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139953242
N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139954407
N-[2-[butyl(octyl)amino]ethyl]-4-[4-[2-[butyl(octyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139955241
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
N-hexyl-2-methylbenzamide
CID 3017102
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952505
1-N,3-N-bis[2-[ethyl(octyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952425
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
1-N,3-N-bis[2-(dibutylamino)ethyl]benzene-1,3-dicarboxamide
CID 139956379
2-(pentylcarbamoyl)benzoate
CID 7429981

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide (CID 139956764) is 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide is CCCCCCCCCN(CCCCCCCCC)CCNC(=O)c1ccccc1C(=O)NCCN(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide?
The InChIKey is BMEKPBWJXGRWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N4O2/c1-5-9-13-17-21-25-31-39-51(40-32-26-22-18-14-10-6-2)43-37-49-47(53)45-35-29-30-36-46(45)48(54)50-38-44-52(41-33-27-23-19-15-11-7-3)42-34-28-24-20-16-12-8-4/h29-30,35-36H,5-28,31-34,37-44H2,1-4H3,(H,49,53)(H,50,54).
What are the key properties of 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide?
1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide has a molecular weight of 755.27 g/mol, XLogP of 12.75, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 139956764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).