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

C21H30INO — CID 6433432

IUPACtrimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide
SMILESC/C=C/CC(COCC[N+](C)(C)C)c1cccc2ccccc12.[I-]
InChIInChI=1S/C21H30NO.HI/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;1H/q+1;/p-1/b6-5+;
InChIKeyDNUBPNQCXXRWQZ-IPZCTEOASA-M
MW439.38 g/mol
LogP1.62
Rot. Bonds8

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

trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide (PubChem CID 6433432) has the molecular formula C21H30INO and a molecular weight of 439.38 g/mol. Its IUPAC name is trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide
PubChem CID6433432
Molecular FormulaC21H30INO
Molecular Weight439.38 g/mol
Exact Mass439.14
IUPAC Nametrimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide
SMILESC/C=C/CC(COCC[N+](C)(C)C)c1cccc2ccccc12.[I-]
InChIInChI=1S/C21H30NO.HI/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;1H/q+1;/p-1/b6-5+;
InChIKeyDNUBPNQCXXRWQZ-IPZCTEOASA-M
XLogP1.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
The IUPAC name of trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide (CID 6433432) is trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide is C/C=C/CC(COCC[N+](C)(C)C)c1cccc2ccccc12.[I-].
What is the InChIKey of trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide?
The InChIKey is DNUBPNQCXXRWQZ-IPZCTEOASA-M. The full InChI is InChI=1S/C21H30NO.HI/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;1H/q+1;/p-1/b6-5+;.
What are the key properties of trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide?
trimethyl-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]azanium iodide has a molecular weight of 439.38 g/mol, XLogP of 1.62, 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 iodide is sourced from PubChem (CID 6433432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).