hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C33H55NO3 — CID 91936934

IUPAChexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1
InChIInChI=1S/C19H42N.C14H14O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h5-19H2,1-4H3;3-9H,1-2H3,(H,15,16)/q+1;/p-1/t;9-/m.0/s1
InChIKeyRNQBLUNNAYFBIW-NPULLEENSA-M
MW513.81 g/mol
LogP7.88
Rot. Bonds18

About hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate

hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 91936934) has the molecular formula C33H55NO3 and a molecular weight of 513.81 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID91936934
Molecular FormulaC33H55NO3
Molecular Weight513.81 g/mol
Exact Mass513.42
IUPAC Namehexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1
InChIInChI=1S/C19H42N.C14H14O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h5-19H2,1-4H3;3-9H,1-2H3,(H,15,16)/q+1;/p-1/t;9-/m.0/s1
InChIKeyRNQBLUNNAYFBIW-NPULLEENSA-M
XLogP7.88
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 91936934) is hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate is CCCCCCCCCCCCCCCC[N+](C)(C)C.COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.
What is the InChIKey of hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is RNQBLUNNAYFBIW-NPULLEENSA-M. The full InChI is InChI=1S/C19H42N.C14H14O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h5-19H2,1-4H3;3-9H,1-2H3,(H,15,16)/q+1;/p-1/t;9-/m.0/s1.
What are the key properties of hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 513.81 g/mol, XLogP of 7.88, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 91936934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).