2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride

C32H53ClN2O — CID 2762653

IUPAC2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)c1ccc2cc(N(C)CC[N+](C)(C)C)ccc2c1.[Cl-]
InChIInChI=1S/C32H53N2O.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(35)30-21-20-29-27-31(23-22-28(29)26-30)33(2)24-25-34(3,4)5;/h20-23,26-27H,6-19,24-25H2,1-5H3;1H/q+1;/p-1
InChIKeyHEANZWXEJRRYTD-UHFFFAOYSA-M
MW517.24 g/mol
LogP5.65
Rot. Bonds19

About 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride

2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride (PubChem CID 2762653) has the molecular formula C32H53ClN2O and a molecular weight of 517.24 g/mol. Its IUPAC name is 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride
PubChem CID2762653
Molecular FormulaC32H53ClN2O
Molecular Weight517.24 g/mol
Exact Mass516.38
IUPAC Name2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)c1ccc2cc(N(C)CC[N+](C)(C)C)ccc2c1.[Cl-]
InChIInChI=1S/C32H53N2O.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(35)30-21-20-29-27-31(23-22-28(29)26-30)33(2)24-25-34(3,4)5;/h20-23,26-27H,6-19,24-25H2,1-5H3;1H/q+1;/p-1
InChIKeyHEANZWXEJRRYTD-UHFFFAOYSA-M
XLogP5.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.24
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-(dimethylamino)naphthalen-2-yl]heptan-1-one
CID 172711928
1-(6-hydroxynaphthalen-2-yl)dodecan-1-one
CID 68907241
1-[6-(methylamino)naphthalen-2-yl]dodecan-1-one
CID 68906004
14-[6-(dimethylamino)naphthalen-2-yl]-14-oxotetradecanenitrile
CID 11372781
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one
CID 102066958
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one
CID 76589950
1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one;propane
CID 66749463
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride?
The IUPAC name of 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride (CID 2762653) is 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride?
The canonical SMILES for 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride is CCCCCCCCCCCCCCCC(=O)c1ccc2cc(N(C)CC[N+](C)(C)C)ccc2c1.[Cl-].
What is the InChIKey of 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride?
The InChIKey is HEANZWXEJRRYTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H53N2O.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(35)30-21-20-29-27-31(23-22-28(29)26-30)33(2)24-25-34(3,4)5;/h20-23,26-27H,6-19,24-25H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride?
2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride has a molecular weight of 517.24 g/mol, XLogP of 5.65, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride is sourced from PubChem (CID 2762653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).