1-(cyclohexylmethyl)azepan-1-ium chloride

C13H26ClN — CID 21104

IUPAC1-(cyclohexylmethyl)azepan-1-ium chloride
SMILESC1CCC(C[NH+]2CCCCCC2)CC1.[Cl-]
InChIInChI=1S/C13H25N.ClH/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13;/h13H,1-12H2;1H
InChIKeyOLLAYUZHSKRKSU-UHFFFAOYSA-N
MW231.81 g/mol
LogP-0.97
Rot. Bonds2

About 1-(cyclohexylmethyl)azepan-1-ium chloride

1-(cyclohexylmethyl)azepan-1-ium chloride (PubChem CID 21104) has the molecular formula C13H26ClN and a molecular weight of 231.81 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)azepan-1-ium chloride.

Molecular Properties

Compound Name1-(cyclohexylmethyl)azepan-1-ium chloride
PubChem CID21104
Molecular FormulaC13H26ClN
Molecular Weight231.81 g/mol
Exact Mass231.18
IUPAC Name1-(cyclohexylmethyl)azepan-1-ium chloride
SMILESC1CCC(C[NH+]2CCCCCC2)CC1.[Cl-]
InChIInChI=1S/C13H25N.ClH/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13;/h13H,1-12H2;1H
InChIKeyOLLAYUZHSKRKSU-UHFFFAOYSA-N
XLogP-0.97
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.81
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

3-Azabicyclo[3.2.2]nonane hydrochloride
CID 12427959
(Cyclohexylmethyl)(propyl)amine
CID 551629
3-Azoniabicyclo(3.2.2)nonane, 3-methyl-, iodide
CID 14521
3-Azabicyclo(3.3.1)nonane, 3-isopentyl-, hydrobromide
CID 57941
(Cyclohexylmethyl)(methyl)amine hydrochloride
CID 17157587
4-Ethylazepane
CID 17996801
decahydro-1H-3-benzazepine
CID 20145295
1-(Cyclohexylmethyl)-1,4-diazepane
CID 24702363
rac-(3R,5S)-3,5-dimethylazepane
CID 95970339
1-(Cyclohexylmethyl)azepane
CID 21105
3-(3-Azepanyl)propylamine
CID 258292
Cyclohexenemethanamine, n-pentyl-
CID 567653

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)azepan-1-ium chloride?
The IUPAC name of 1-(cyclohexylmethyl)azepan-1-ium chloride (CID 21104) is 1-(cyclohexylmethyl)azepan-1-ium chloride.
What is the SMILES notation for 1-(cyclohexylmethyl)azepan-1-ium chloride?
The canonical SMILES for 1-(cyclohexylmethyl)azepan-1-ium chloride is C1CCC(C[NH+]2CCCCCC2)CC1.[Cl-].
What is the InChIKey of 1-(cyclohexylmethyl)azepan-1-ium chloride?
The InChIKey is OLLAYUZHSKRKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.ClH/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13;/h13H,1-12H2;1H.
What are the key properties of 1-(cyclohexylmethyl)azepan-1-ium chloride?
1-(cyclohexylmethyl)azepan-1-ium chloride has a molecular weight of 231.81 g/mol, XLogP of -0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)azepan-1-ium chloride is sourced from PubChem (CID 21104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).