4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid

C22H32N2O6 — CID 156689040

IUPAC4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
SMILESCCCCCCNC(=O)c1cc(C(=O)NCCCCCC)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C22H32N2O6/c1-3-5-7-9-11-23-19(25)15-13-16(20(26)24-12-10-8-6-4-2)18(22(29)30)14-17(15)21(27)28/h13-14H,3-12H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyXVDVZOGYZCIJJZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.70
Rot. Bonds14

About 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid

4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid (PubChem CID 156689040) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
PubChem CID156689040
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
SMILESCCCCCCNC(=O)c1cc(C(=O)NCCCCCC)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C22H32N2O6/c1-3-5-7-9-11-23-19(25)15-13-16(20(26)24-12-10-8-6-4-2)18(22(29)30)14-17(15)21(27)28/h13-14H,3-12H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyXVDVZOGYZCIJJZ-UHFFFAOYSA-N
XLogP3.70
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 58489306
5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
CID 69296098
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
CID 102360189
CID 131885807
CID 131885807
8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide
CID 146329871
1-N,5-N-didodecyl-2-N,4-N-bis(2-ethylhexyl)benzene-1,2,4,5-tetracarboxamide
CID 122598400
N-hexyl-2-methylbenzamide
CID 3017102
2-chloro-N-undecylbenzamide
CID 3373978
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid (CID 156689040) is 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid is CCCCCCNC(=O)c1cc(C(=O)NCCCCCC)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid?
The InChIKey is XVDVZOGYZCIJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-3-5-7-9-11-23-19(25)15-13-16(20(26)24-12-10-8-6-4-2)18(22(29)30)14-17(15)21(27)28/h13-14H,3-12H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid?
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 3.70, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 156689040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).