1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide

C23H32INO — CID 6444540

IUPAC1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide
SMILESC/C=C/CC(COCC[N+]1(C)CCCC1)c1cccc2ccccc12.[I-]
InChIInChI=1S/C23H32NO.HI/c1-3-4-10-21(19-25-18-17-24(2)15-7-8-16-24)23-14-9-12-20-11-5-6-13-22(20)23;/h3-6,9,11-14,21H,7-8,10,15-19H2,1-2H3;1H/q+1;/p-1/b4-3+;
InChIKeyQMEXLALIUOHEML-BJILWQEISA-M
MW465.42 g/mol
LogP2.15
Rot. Bonds8

About 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide

1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide (PubChem CID 6444540) has the molecular formula C23H32INO and a molecular weight of 465.42 g/mol. Its IUPAC name is 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide
PubChem CID6444540
Molecular FormulaC23H32INO
Molecular Weight465.42 g/mol
Exact Mass465.15
IUPAC Name1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide
SMILESC/C=C/CC(COCC[N+]1(C)CCCC1)c1cccc2ccccc12.[I-]
InChIInChI=1S/C23H32NO.HI/c1-3-4-10-21(19-25-18-17-24(2)15-7-8-16-24)23-14-9-12-20-11-5-6-13-22(20)23;/h3-6,9,11-14,21H,7-8,10,15-19H2,1-2H3;1H/q+1;/p-1/b4-3+;
InChIKeyQMEXLALIUOHEML-BJILWQEISA-M
XLogP2.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.15
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 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide?
The IUPAC name of 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide (CID 6444540) is 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide is C/C=C/CC(COCC[N+]1(C)CCCC1)c1cccc2ccccc12.[I-].
What is the InChIKey of 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide?
The InChIKey is QMEXLALIUOHEML-BJILWQEISA-M. The full InChI is InChI=1S/C23H32NO.HI/c1-3-4-10-21(19-25-18-17-24(2)15-7-8-16-24)23-14-9-12-20-11-5-6-13-22(20)23;/h3-6,9,11-14,21H,7-8,10,15-19H2,1-2H3;1H/q+1;/p-1/b4-3+;.
What are the key properties of 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide?
1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide has a molecular weight of 465.42 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]pyrrolidin-1-ium iodide is sourced from PubChem (CID 6444540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).