1-ethyl-1-methylazepan-1-ium iodide

C9H20IN — CID 134896508

IUPAC1-ethyl-1-methylazepan-1-ium iodide
SMILESCC[N+]1(C)CCCCCC1.[I-]
InChIInChI=1S/C9H20N.HI/c1-3-10(2)8-6-4-5-7-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeySDTOYDRLHYTMNA-UHFFFAOYSA-M
MW269.17 g/mol
LogP-0.97
Rot. Bonds1

About 1-ethyl-1-methylazepan-1-ium iodide

1-ethyl-1-methylazepan-1-ium iodide (PubChem CID 134896508) has the molecular formula C9H20IN and a molecular weight of 269.17 g/mol. Its IUPAC name is 1-ethyl-1-methylazepan-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-1-methylazepan-1-ium iodide
PubChem CID134896508
Molecular FormulaC9H20IN
Molecular Weight269.17 g/mol
Exact Mass269.06
IUPAC Name1-ethyl-1-methylazepan-1-ium iodide
SMILESCC[N+]1(C)CCCCCC1.[I-]
InChIInChI=1S/C9H20N.HI/c1-3-10(2)8-6-4-5-7-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeySDTOYDRLHYTMNA-UHFFFAOYSA-M
XLogP-0.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-ethyl-1-methylpyrrolidin-1-ium cyanide
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1-ethyl-1-methyl-7-aza-1-azoniacyclotetradecane
CID 123632627
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
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1-butyl-1-methylpyrrolidin-1-ium iodide
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2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide
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1,1-diethylpiperidin-1-ium;methane;iodide
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benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)
CID 140766318
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methylazepan-1-ium iodide?
The IUPAC name of 1-ethyl-1-methylazepan-1-ium iodide (CID 134896508) is 1-ethyl-1-methylazepan-1-ium iodide.
What is the SMILES notation for 1-ethyl-1-methylazepan-1-ium iodide?
The canonical SMILES for 1-ethyl-1-methylazepan-1-ium iodide is CC[N+]1(C)CCCCCC1.[I-].
What is the InChIKey of 1-ethyl-1-methylazepan-1-ium iodide?
The InChIKey is SDTOYDRLHYTMNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.HI/c1-3-10(2)8-6-4-5-7-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-methylazepan-1-ium iodide?
1-ethyl-1-methylazepan-1-ium iodide has a molecular weight of 269.17 g/mol, XLogP of -0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylazepan-1-ium iodide is sourced from PubChem (CID 134896508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).