[(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol

C16H19N2O+ — CID 7059542

IUPAC[(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol
SMILESC[NH+]1C[C@@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/p+1/t10-,15+/m0/s1
InChIKeyBIXJFIJYBLJTMK-ZUZCIYMTSA-O
MW255.34 g/mol
LogP0.61
Rot. Bonds1

About [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol

[(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol (PubChem CID 7059542) has the molecular formula C16H19N2O+ and a molecular weight of 255.34 g/mol. Its IUPAC name is [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol.

Molecular Properties

Compound Name[(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol
PubChem CID7059542
Molecular FormulaC16H19N2O+
Molecular Weight255.34 g/mol
Exact Mass255.15
IUPAC Name[(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol
SMILESC[NH+]1C[C@@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/p+1/t10-,15+/m0/s1
InChIKeyBIXJFIJYBLJTMK-ZUZCIYMTSA-O
XLogP0.61
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol?
The IUPAC name of [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol (CID 7059542) is [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol.
What is the SMILES notation for [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol?
The canonical SMILES for [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol is C[NH+]1C[C@@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol?
The InChIKey is BIXJFIJYBLJTMK-ZUZCIYMTSA-O. The full InChI is InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/p+1/t10-,15+/m0/s1.
What are the key properties of [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol?
[(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol has a molecular weight of 255.34 g/mol, XLogP of 0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol is sourced from PubChem (CID 7059542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).