(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol

C19H22NO4+ — CID 6928511

IUPAC(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
SMILESCOc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[NH+]1C
InChIInChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/t13-/m0/s1
InChIKeyLZJRNLRASBVRRX-ZDUSSCGKSA-O
MW328.39 g/mol
LogP1.45
Rot. Bonds2

About (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol

(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol (PubChem CID 6928511) has the molecular formula C19H22NO4+ and a molecular weight of 328.39 g/mol. Its IUPAC name is (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol.

Molecular Properties

Compound Name(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
PubChem CID6928511
Molecular FormulaC19H22NO4+
Molecular Weight328.39 g/mol
Exact Mass328.15
IUPAC Name(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
SMILESCOc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[NH+]1C
InChIInChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/t13-/m0/s1
InChIKeyLZJRNLRASBVRRX-ZDUSSCGKSA-O
XLogP1.45
TPSA63.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 4621313
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
CID 3578566
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
(12R)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
CID 86308182
1-[(11-hydroxy-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2-yl)oxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol
CID 101497864
2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile
CID 162869380
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 162984652
(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
CID 40580557
2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-olate
CID 4516377
3,5,6,7-tetramethoxy-9,10-dihydrophenanthren-2-ol
CID 14049974
(6R,6aS)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol
CID 163189286

Frequently Asked Questions

What is the IUPAC name of (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol?
The IUPAC name of (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol (CID 6928511) is (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol.
What is the SMILES notation for (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol?
The canonical SMILES for (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol is COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[NH+]1C.
What is the InChIKey of (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol?
The InChIKey is LZJRNLRASBVRRX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol?
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol has a molecular weight of 328.39 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol is sourced from PubChem (CID 6928511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).