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

C38H58N2O6 — CID 58489306

IUPAC4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C(=O)O)c2c(C(=O)NCCCCCCCCCCCC)ccc(C(=O)O)c12
InChIInChI=1S/C38H58N2O6/c1-3-5-7-9-11-13-15-17-19-21-27-39-35(41)29-23-25-32(38(45)46)34-30(24-26-31(33(29)34)37(43)44)36(42)40-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-28H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)
InChIKeyLMGXLSUYEBWHRQ-UHFFFAOYSA-N
MW638.89 g/mol
LogP9.54
Rot. Bonds26

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

4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid (PubChem CID 58489306) has the molecular formula C38H58N2O6 and a molecular weight of 638.89 g/mol. Its IUPAC name is 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
PubChem CID58489306
Molecular FormulaC38H58N2O6
Molecular Weight638.89 g/mol
Exact Mass638.43
IUPAC Name4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C(=O)O)c2c(C(=O)NCCCCCCCCCCCC)ccc(C(=O)O)c12
InChIInChI=1S/C38H58N2O6/c1-3-5-7-9-11-13-15-17-19-21-27-39-35(41)29-23-25-32(38(45)46)34-30(24-26-31(33(29)34)37(43)44)36(42)40-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-28H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)
InChIKeyLMGXLSUYEBWHRQ-UHFFFAOYSA-N
XLogP9.54
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 59.54
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

5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
CID 69296098
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 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid?
The IUPAC name of 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid (CID 58489306) is 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid.
What is the SMILES notation for 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid?
The canonical SMILES for 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid is CCCCCCCCCCCCNC(=O)c1ccc(C(=O)O)c2c(C(=O)NCCCCCCCCCCCC)ccc(C(=O)O)c12.
What is the InChIKey of 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid?
The InChIKey is LMGXLSUYEBWHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N2O6/c1-3-5-7-9-11-13-15-17-19-21-27-39-35(41)29-23-25-32(38(45)46)34-30(24-26-31(33(29)34)37(43)44)36(42)40-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-28H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46).
What are the key properties of 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid?
4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid has a molecular weight of 638.89 g/mol, XLogP of 9.54, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid is sourced from PubChem (CID 58489306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).