7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium

C27H41N2O2+ — CID 102068165

IUPAC7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium
SMILESCCCCOc1ccc(/N=C/c2ccc(OCCCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C27H41N2O2/c1-5-6-21-30-27-18-14-25(15-19-27)28-23-24-12-16-26(17-13-24)31-22-11-9-7-8-10-20-29(2,3)4/h12-19,23H,5-11,20-22H2,1-4H3/q+1/b28-23+
InChIKeyXKGCPBSLGDYFDT-WEMUOSSPSA-N
MW425.64 g/mol
LogP6.65
Rot. Bonds15

About 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium

7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium (PubChem CID 102068165) has the molecular formula C27H41N2O2+ and a molecular weight of 425.64 g/mol. Its IUPAC name is 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium.

Molecular Properties

Compound Name7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium
PubChem CID102068165
Molecular FormulaC27H41N2O2+
Molecular Weight425.64 g/mol
Exact Mass425.32
IUPAC Name7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium
SMILESCCCCOc1ccc(/N=C/c2ccc(OCCCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C27H41N2O2/c1-5-6-21-30-27-18-14-25(15-19-27)28-23-24-12-16-26(17-13-24)31-22-11-9-7-8-10-20-29(2,3)4/h12-19,23H,5-11,20-22H2,1-4H3/q+1/b28-23+
InChIKeyXKGCPBSLGDYFDT-WEMUOSSPSA-N
XLogP6.65
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.65
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

10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium
CID 102068166
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 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium?
The IUPAC name of 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium (CID 102068165) is 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium.
What is the SMILES notation for 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium?
The canonical SMILES for 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium is CCCCOc1ccc(/N=C/c2ccc(OCCCCCCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium?
The InChIKey is XKGCPBSLGDYFDT-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H41N2O2/c1-5-6-21-30-27-18-14-25(15-19-27)28-23-24-12-16-26(17-13-24)31-22-11-9-7-8-10-20-29(2,3)4/h12-19,23H,5-11,20-22H2,1-4H3/q+1/b28-23+.
What are the key properties of 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium?
7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium has a molecular weight of 425.64 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium is sourced from PubChem (CID 102068165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).