(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride

C15H28Cl3N — CID 53343186

IUPAC(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride
SMILESCCCCCCCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl.Cl
InChIInChI=1S/C15H27Cl2N.ClH/c1-2-3-4-5-6-11-18-14-9-7-12(16)15(18)10-8-13(14)17;/h12-15H,2-11H2,1H3;1H/t12-,13+,14-,15-;/m0./s1
InChIKeyZDROLEORRSSWCN-UOIZBMALSA-N
MW328.76 g/mol
LogP5.22
Rot. Bonds6

About (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride

(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride (PubChem CID 53343186) has the molecular formula C15H28Cl3N and a molecular weight of 328.76 g/mol. Its IUPAC name is (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride.

Molecular Properties

Compound Name(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride
PubChem CID53343186
Molecular FormulaC15H28Cl3N
Molecular Weight328.76 g/mol
Exact Mass327.13
IUPAC Name(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride
SMILESCCCCCCCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl.Cl
InChIInChI=1S/C15H27Cl2N.ClH/c1-2-3-4-5-6-11-18-14-9-7-12(16)15(18)10-8-13(14)17;/h12-15H,2-11H2,1H3;1H/t12-,13+,14-,15-;/m0./s1
InChIKeyZDROLEORRSSWCN-UOIZBMALSA-N
XLogP5.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.76
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride?
The IUPAC name of (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride (CID 53343186) is (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride.
What is the SMILES notation for (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride?
The canonical SMILES for (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride is CCCCCCCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl.Cl.
What is the InChIKey of (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride?
The InChIKey is ZDROLEORRSSWCN-UOIZBMALSA-N. The full InChI is InChI=1S/C15H27Cl2N.ClH/c1-2-3-4-5-6-11-18-14-9-7-12(16)15(18)10-8-13(14)17;/h12-15H,2-11H2,1H3;1H/t12-,13+,14-,15-;/m0./s1.
What are the key properties of (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride?
(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride has a molecular weight of 328.76 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane;hydrochloride is sourced from PubChem (CID 53343186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).