10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium

C30H47N2O2+ — CID 102068166

IUPAC10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium
SMILESCCCCOc1ccc(/N=C/c2ccc(OCCCCCCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C30H47N2O2/c1-5-6-24-33-30-21-17-28(18-22-30)31-26-27-15-19-29(20-16-27)34-25-14-12-10-8-7-9-11-13-23-32(2,3)4/h15-22,26H,5-14,23-25H2,1-4H3/q+1/b31-26+
InChIKeyFLXKMIJMUAHLRK-GKPLWNPISA-N
MW467.72 g/mol
LogP7.82
Rot. Bonds18

About 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium

10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium (PubChem CID 102068166) has the molecular formula C30H47N2O2+ and a molecular weight of 467.72 g/mol. Its IUPAC name is 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium.

Molecular Properties

Compound Name10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium
PubChem CID102068166
Molecular FormulaC30H47N2O2+
Molecular Weight467.72 g/mol
Exact Mass467.36
IUPAC Name10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium
SMILESCCCCOc1ccc(/N=C/c2ccc(OCCCCCCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C30H47N2O2/c1-5-6-24-33-30-21-17-28(18-22-30)31-26-27-15-19-29(20-16-27)34-25-14-12-10-8-7-9-11-13-23-32(2,3)4/h15-22,26H,5-14,23-25H2,1-4H3/q+1/b31-26+
InChIKeyFLXKMIJMUAHLRK-GKPLWNPISA-N
XLogP7.82
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium
CID 102068165
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
CID 101477709
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686

Frequently Asked Questions

What is the IUPAC name of 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium?
The IUPAC name of 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium (CID 102068166) is 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium.
What is the SMILES notation for 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium?
The canonical SMILES for 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium is CCCCOc1ccc(/N=C/c2ccc(OCCCCCCCCCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium?
The InChIKey is FLXKMIJMUAHLRK-GKPLWNPISA-N. The full InChI is InChI=1S/C30H47N2O2/c1-5-6-24-33-30-21-17-28(18-22-30)31-26-27-15-19-29(20-16-27)34-25-14-12-10-8-7-9-11-13-23-32(2,3)4/h15-22,26H,5-14,23-25H2,1-4H3/q+1/b31-26+.
What are the key properties of 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium?
10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium has a molecular weight of 467.72 g/mol, XLogP of 7.82, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium is sourced from PubChem (CID 102068166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).