2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium

C16H26NO+ — CID 87407094

IUPAC2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium
SMILESCCCCOCc1ccc(C=C[N+](C)(C)C)cc1
InChIInChI=1S/C16H26NO/c1-5-6-13-18-14-16-9-7-15(8-10-16)11-12-17(2,3)4/h7-12H,5-6,13-14H2,1-4H3/q+1
InChIKeyFROZWZWGMOUONK-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.68
Rot. Bonds7

About 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium

2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium (PubChem CID 87407094) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium
PubChem CID87407094
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium
SMILESCCCCOCc1ccc(C=C[N+](C)(C)C)cc1
InChIInChI=1S/C16H26NO/c1-5-6-13-18-14-16-9-7-15(8-10-16)11-12-17(2,3)4/h7-12H,5-6,13-14H2,1-4H3/q+1
InChIKeyFROZWZWGMOUONK-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(butoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]phenyl]phenyl]benzene
CID 67677624
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
1-ethenyl-4-(pentoxymethyl)benzene
CID 12541564
1-ethenyl-4-(2-octoxyethoxymethyl)benzene
CID 156621378
butoxymethylbenzene;ethane
CID 145341806
1-(butoxymethyl)-4-methylsulfanylbenzene
CID 54189278
lithium;butoxymethylbenzene;hydride
CID 175482454
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
4-(hexoxymethyl)phenol
CID 14816980
1-methyl-4-(octoxymethyl)benzene
CID 86156710
1-[4-(2-butoxyethoxymethyl)phenyl]-N-methylmethanamine
CID 62457147
1-(chloromethyl)-4-(dodecoxymethyl)benzene
CID 71367802

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium?
The IUPAC name of 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium (CID 87407094) is 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium.
What is the SMILES notation for 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium?
The canonical SMILES for 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium is CCCCOCc1ccc(C=C[N+](C)(C)C)cc1.
What is the InChIKey of 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium?
The InChIKey is FROZWZWGMOUONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO/c1-5-6-13-18-14-16-9-7-15(8-10-16)11-12-17(2,3)4/h7-12H,5-6,13-14H2,1-4H3/q+1.
What are the key properties of 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium?
2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium has a molecular weight of 248.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium is sourced from PubChem (CID 87407094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).