(4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane

C16H30N+ — CID 53344480

IUPAC(4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane
SMILESCCCCCC[N+]12CC[C@H]3CC[C@@H](CC1)C32C
InChIInChI=1S/C16H30N/c1-3-4-5-6-11-17-12-9-14-7-8-15(10-13-17)16(14,17)2/h14-15H,3-13H2,1-2H3/q+1/t14-,15+,16?,17?
InChIKeyYNVLJZYADGOOOW-RYTJFDOTSA-N
MW236.42 g/mol
LogP3.98
Rot. Bonds5

About (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane

(4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53344480) has the molecular formula C16H30N+ and a molecular weight of 236.42 g/mol. Its IUPAC name is (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53344480
Molecular FormulaC16H30N+
Molecular Weight236.42 g/mol
Exact Mass236.24
IUPAC Name(4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane
SMILESCCCCCC[N+]12CC[C@H]3CC[C@@H](CC1)C32C
InChIInChI=1S/C16H30N/c1-3-4-5-6-11-17-12-9-14-7-8-15(10-13-17)16(14,17)2/h14-15H,3-13H2,1-2H3/q+1/t14-,15+,16?,17?
InChIKeyYNVLJZYADGOOOW-RYTJFDOTSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 22461623
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CID 161312984
1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane
CID 139070204
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CID 69388333
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CID 69393872
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CID 69388372

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane (CID 53344480) is (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane is CCCCCC[N+]12CC[C@H]3CC[C@@H](CC1)C32C.
What is the InChIKey of (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is YNVLJZYADGOOOW-RYTJFDOTSA-N. The full InChI is InChI=1S/C16H30N/c1-3-4-5-6-11-17-12-9-14-7-8-15(10-13-17)16(14,17)2/h14-15H,3-13H2,1-2H3/q+1/t14-,15+,16?,17?.
What are the key properties of (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane?
(4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 236.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53344480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).