(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride

C13H18ClNO — CID 10847615

IUPAC(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride
SMILESCOc1cccc2c1CC[C@@H]1C[NH2+]C[C@H]21.[Cl-]
InChIInChI=1S/C13H17NO.ClH/c1-15-13-4-2-3-10-11(13)6-5-9-7-14-8-12(9)10;/h2-4,9,12,14H,5-8H2,1H3;1H/t9-,12+;/m1./s1
InChIKeySGMRZWNYQUCOKI-KATIXKQHSA-N
MW239.75 g/mol
LogP-2.08
Rot. Bonds1

About (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride

(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride (PubChem CID 10847615) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride.

Molecular Properties

Compound Name(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride
PubChem CID10847615
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride
SMILESCOc1cccc2c1CC[C@@H]1C[NH2+]C[C@H]21.[Cl-]
InChIInChI=1S/C13H17NO.ClH/c1-15-13-4-2-3-10-11(13)6-5-9-7-14-8-12(9)10;/h2-4,9,12,14H,5-8H2,1H3;1H/t9-,12+;/m1./s1
InChIKeySGMRZWNYQUCOKI-KATIXKQHSA-N
XLogP-2.08
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride with MolForge

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Related Compounds

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2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
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3-[2-[(3aS,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride?
The IUPAC name of (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride (CID 10847615) is (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride.
What is the SMILES notation for (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride?
The canonical SMILES for (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride is COc1cccc2c1CC[C@@H]1C[NH2+]C[C@H]21.[Cl-].
What is the InChIKey of (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride?
The InChIKey is SGMRZWNYQUCOKI-KATIXKQHSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c1-15-13-4-2-3-10-11(13)6-5-9-7-14-8-12(9)10;/h2-4,9,12,14H,5-8H2,1H3;1H/t9-,12+;/m1./s1.
What are the key properties of (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride?
(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride has a molecular weight of 239.75 g/mol, XLogP of -2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride is sourced from PubChem (CID 10847615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).