trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium

C21H30NO+ — CID 6433433

IUPACtrimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium
SMILESC/C=C/CC(COCC[N+](C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C21H30NO/c1-5-6-10-19(17-23-16-15-22(2,3)4)21-14-9-12-18-11-7-8-13-20(18)21/h5-9,11-14,19H,10,15-17H2,1-4H3/q+1/b6-5+
InChIKeyZELLHNAOJCGDLQ-AATRIKPKSA-N
MW312.48 g/mol
LogP4.61
Rot. Bonds8

About trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium

trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium (PubChem CID 6433433) has the molecular formula C21H30NO+ and a molecular weight of 312.48 g/mol. Its IUPAC name is trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium
PubChem CID6433433
Molecular FormulaC21H30NO+
Molecular Weight312.48 g/mol
Exact Mass312.23
IUPAC Nametrimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium
SMILESC/C=C/CC(COCC[N+](C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C21H30NO/c1-5-6-10-19(17-23-16-15-22(2,3)4)21-14-9-12-18-11-7-8-13-20(18)21/h5-9,11-14,19H,10,15-17H2,1-4H3/q+1/b6-5+
InChIKeyZELLHNAOJCGDLQ-AATRIKPKSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium (CID 6433433) is trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium is C/C=C/CC(COCC[N+](C)(C)C)c1cccc2ccccc12.
What is the InChIKey of trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium?
The InChIKey is ZELLHNAOJCGDLQ-AATRIKPKSA-N. The full InChI is InChI=1S/C21H30NO/c1-5-6-10-19(17-23-16-15-22(2,3)4)21-14-9-12-18-11-7-8-13-20(18)21/h5-9,11-14,19H,10,15-17H2,1-4H3/q+1/b6-5+.
What are the key properties of trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium?
trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium has a molecular weight of 312.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium is sourced from PubChem (CID 6433433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).