5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid

C26H34N2O6 — CID 69296098

IUPAC5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
SMILESCCCCCCNC(=O)c1ccc(C(=O)NCCCCCC)c2c(C(=O)O)ccc(C(=O)O)c12
InChIInChI=1S/C26H34N2O6/c1-3-5-7-9-15-27-23(29)17-11-12-18(24(30)28-16-10-8-6-4-2)22-20(26(33)34)14-13-19(21(17)22)25(31)32/h11-14H,3-10,15-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyRHTASMVIGRWMCN-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.86
Rot. Bonds14

About 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid

5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid (PubChem CID 69296098) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
PubChem CID69296098
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
SMILESCCCCCCNC(=O)c1ccc(C(=O)NCCCCCC)c2c(C(=O)O)ccc(C(=O)O)c12
InChIInChI=1S/C26H34N2O6/c1-3-5-7-9-15-27-23(29)17-11-12-18(24(30)28-16-10-8-6-4-2)22-20(26(33)34)14-13-19(21(17)22)25(31)32/h11-14H,3-10,15-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyRHTASMVIGRWMCN-UHFFFAOYSA-N
XLogP4.86
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.86
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
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87793298
1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
CID 102360189
CID 131885807
CID 131885807
2-chloro-N-undecylbenzamide
CID 3373978
N-hexyl-2-methylbenzamide
CID 3017102
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2,4-dichloro-N-nonylbenzamide
CID 3596264

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid?
The IUPAC name of 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid (CID 69296098) is 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid.
What is the SMILES notation for 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid?
The canonical SMILES for 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid is CCCCCCNC(=O)c1ccc(C(=O)NCCCCCC)c2c(C(=O)O)ccc(C(=O)O)c12.
What is the InChIKey of 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid?
The InChIKey is RHTASMVIGRWMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-3-5-7-9-15-27-23(29)17-11-12-18(24(30)28-16-10-8-6-4-2)22-20(26(33)34)14-13-19(21(17)22)25(31)32/h11-14H,3-10,15-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid?
5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 4.86, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid is sourced from PubChem (CID 69296098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).