1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium

C16H29ClN+ — CID 163174643

IUPAC1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
SMILESClC1CCCC(C[NH+]2CCCC3CCCCC32)C1
InChIInChI=1S/C16H28ClN/c17-15-8-3-5-13(11-15)12-18-10-4-7-14-6-1-2-9-16(14)18/h13-16H,1-12H2/p+1
InChIKeyVASAIEYNNYXJER-UHFFFAOYSA-O
MW270.87 g/mol
LogP3.02
Rot. Bonds2

About 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium

1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium (PubChem CID 163174643) has the molecular formula C16H29ClN+ and a molecular weight of 270.87 g/mol. Its IUPAC name is 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium.

Molecular Properties

Compound Name1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
PubChem CID163174643
Molecular FormulaC16H29ClN+
Molecular Weight270.87 g/mol
Exact Mass270.20
IUPAC Name1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
SMILESClC1CCCC(C[NH+]2CCCC3CCCCC32)C1
InChIInChI=1S/C16H28ClN/c17-15-8-3-5-13(11-15)12-18-10-4-7-14-6-1-2-9-16(14)18/h13-16H,1-12H2/p+1
InChIKeyVASAIEYNNYXJER-UHFFFAOYSA-O
XLogP3.02
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.87
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(cyclopentylmethyl)cyclohexane
CID 64515899
1-chloro-3-(2-cyclohexylethyl)cyclohexane
CID 54510077
2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide
CID 163121717
(3-chlorocyclohexyl)cycloheptane
CID 82925517
1-chloro-3-propylcyclohexane
CID 64516368
trans-(1S,3S)-1,3-dichlorocyclohexane
CID 22214628
3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163136862
1-but-2-ynyl-3-chlorocycloheptane
CID 64506839
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol
CID 11904775
4-[(3-chlorocycloheptyl)methyl]oxane
CID 64508637
1-chloro-3-(cyclopenten-1-ylmethyl)cycloheptane
CID 130917909
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]-N,N-dimethylacetamide
CID 11931707

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium?
The IUPAC name of 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium (CID 163174643) is 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium.
What is the SMILES notation for 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium?
The canonical SMILES for 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium is ClC1CCCC(C[NH+]2CCCC3CCCCC32)C1.
What is the InChIKey of 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium?
The InChIKey is VASAIEYNNYXJER-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28ClN/c17-15-8-3-5-13(11-15)12-18-10-4-7-14-6-1-2-9-16(14)18/h13-16H,1-12H2/p+1.
What are the key properties of 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium?
1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium has a molecular weight of 270.87 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium is sourced from PubChem (CID 163174643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).