[5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate

C23H33NO2 — CID 3088938

IUPAC[5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate
SMILESCCCCCC(=O)OCC(CCCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C23H33NO2/c1-4-5-6-16-23(25)26-18-20(13-10-17-24(2)3)22-15-9-12-19-11-7-8-14-21(19)22/h7-9,11-12,14-15,20H,4-6,10,13,16-18H2,1-3H3
InChIKeyOOGVUWODHQHCNE-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.39
Rot. Bonds11

About [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate

[5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate (PubChem CID 3088938) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate.

Molecular Properties

Compound Name[5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate
PubChem CID3088938
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name[5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate
SMILESCCCCCC(=O)OCC(CCCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C23H33NO2/c1-4-5-6-16-23(25)26-18-20(13-10-17-24(2)3)22-15-9-12-19-11-7-8-14-21(19)22/h7-9,11-12,14-15,20H,4-6,10,13,16-18H2,1-3H3
InChIKeyOOGVUWODHQHCNE-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride
CID 3088917
1-tetracosan-9-ylnaphthalene
CID 175897855
1-decan-5-ylnaphthalene
CID 14029915
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
2-naphthalen-1-ylhexan-1-ol
CID 57029231
1-octacosan-4-ylnaphthalene
CID 54149804
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
CID 101311417
2-ethylhexyl 12-(2-hydroxyphenyl)octadecanoate
CID 101311418
2-phenylpentyl pentanoate
CID 101292559
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
2-naphthalen-1-ylpent-4-enyl acetate
CID 68621021

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate?
The IUPAC name of [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate (CID 3088938) is [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate.
What is the SMILES notation for [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate?
The canonical SMILES for [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate is CCCCCC(=O)OCC(CCCN(C)C)c1cccc2ccccc12.
What is the InChIKey of [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate?
The InChIKey is OOGVUWODHQHCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-4-5-6-16-23(25)26-18-20(13-10-17-24(2)3)22-15-9-12-19-11-7-8-14-21(19)22/h7-9,11-12,14-15,20H,4-6,10,13,16-18H2,1-3H3.
What are the key properties of [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate?
[5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate has a molecular weight of 355.52 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate is sourced from PubChem (CID 3088938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).