(4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride

C16H24ClNO2 — CID 158634417

IUPAC(4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride
SMILESCCC[NH+]1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21.[Cl-]
InChIInChI=1S/C16H23NO2.ClH/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19;/h5-6,12,14,18-19H,2-4,7-10H2,1H3;1H/t12-,14-;/m1./s1
InChIKeyDVYQJXOYQZNTKD-QMDUSEKHSA-N
MW297.83 g/mol
LogP-1.73
Rot. Bonds2

About (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride

(4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride (PubChem CID 158634417) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride.

Molecular Properties

Compound Name(4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride
PubChem CID158634417
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name(4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride
SMILESCCC[NH+]1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21.[Cl-]
InChIInChI=1S/C16H23NO2.ClH/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19;/h5-6,12,14,18-19H,2-4,7-10H2,1H3;1H/t12-,14-;/m1./s1
InChIKeyDVYQJXOYQZNTKD-QMDUSEKHSA-N
XLogP-1.73
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride?
The IUPAC name of (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride (CID 158634417) is (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride.
What is the SMILES notation for (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride?
The canonical SMILES for (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride is CCC[NH+]1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21.[Cl-].
What is the InChIKey of (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride?
The InChIKey is DVYQJXOYQZNTKD-QMDUSEKHSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19;/h5-6,12,14,18-19H,2-4,7-10H2,1H3;1H/t12-,14-;/m1./s1.
What are the key properties of (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride?
(4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride has a molecular weight of 297.83 g/mol, XLogP of -1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-1-propyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-1-ium-6,7-diol chloride is sourced from PubChem (CID 158634417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).