azane;dodecyl naphthalene-1-carboxylate

C23H35NO2 — CID 172795658

IUPACazane;dodecyl naphthalene-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cccc2ccccc12.N
InChIInChI=1S/C23H32O2.H3N/c1-2-3-4-5-6-7-8-9-10-13-19-25-23(24)22-18-14-16-20-15-11-12-17-21(20)22;/h11-12,14-18H,2-10,13,19H2,1H3;1H3
InChIKeyQDYYWFYCIPNQCZ-UHFFFAOYSA-N
MW357.54 g/mol
LogP7.08
Rot. Bonds12

About azane;dodecyl naphthalene-1-carboxylate

azane;dodecyl naphthalene-1-carboxylate (PubChem CID 172795658) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is azane;dodecyl naphthalene-1-carboxylate.

Molecular Properties

Compound Nameazane;dodecyl naphthalene-1-carboxylate
PubChem CID172795658
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Nameazane;dodecyl naphthalene-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cccc2ccccc12.N
InChIInChI=1S/C23H32O2.H3N/c1-2-3-4-5-6-7-8-9-10-13-19-25-23(24)22-18-14-16-20-15-11-12-17-21(20)22;/h11-12,14-18H,2-10,13,19H2,1H3;1H3
InChIKeyQDYYWFYCIPNQCZ-UHFFFAOYSA-N
XLogP7.08
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of azane;dodecyl naphthalene-1-carboxylate?
The IUPAC name of azane;dodecyl naphthalene-1-carboxylate (CID 172795658) is azane;dodecyl naphthalene-1-carboxylate.
What is the SMILES notation for azane;dodecyl naphthalene-1-carboxylate?
The canonical SMILES for azane;dodecyl naphthalene-1-carboxylate is CCCCCCCCCCCCOC(=O)c1cccc2ccccc12.N.
What is the InChIKey of azane;dodecyl naphthalene-1-carboxylate?
The InChIKey is QDYYWFYCIPNQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2.H3N/c1-2-3-4-5-6-7-8-9-10-13-19-25-23(24)22-18-14-16-20-15-11-12-17-21(20)22;/h11-12,14-18H,2-10,13,19H2,1H3;1H3.
What are the key properties of azane;dodecyl naphthalene-1-carboxylate?
azane;dodecyl naphthalene-1-carboxylate has a molecular weight of 357.54 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;dodecyl naphthalene-1-carboxylate is sourced from PubChem (CID 172795658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).