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

C38H42N2O7+2 — CID 101497864

IUPAC1-[(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
SMILESCOc1ccc2c(c1O)-c1c(OC)c(Oc3c(OC)cc4c5c3-c3c(ccc(OC)c3O)CC5[NH+](C)CC4)cc3c1C(C2)[NH+](C)CC3
InChIInChI=1S/C38H40N2O7/c1-39-14-12-22-18-28(37(46-6)33-29(22)23(39)15-19-7-9-25(43-3)35(41)31(19)33)47-38-27(45-5)17-21-11-13-40(2)24-16-20-8-10-26(44-4)36(42)32(20)34(38)30(21)24/h7-10,17-18,23-24,41-42H,11-16H2,1-6H3/p+2
InChIKeyCVZOWZHCKMUSCB-UHFFFAOYSA-P
MW638.76 g/mol
LogP3.59
Rot. Bonds6

About 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

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 (PubChem CID 101497864) has the molecular formula C38H42N2O7+2 and a molecular weight of 638.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID101497864
Molecular FormulaC38H42N2O7+2
Molecular Weight638.76 g/mol
Exact Mass638.30
IUPAC Name1-[(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
SMILESCOc1ccc2c(c1O)-c1c(OC)c(Oc3c(OC)cc4c5c3-c3c(ccc(OC)c3O)CC5[NH+](C)CC4)cc3c1C(C2)[NH+](C)CC3
InChIInChI=1S/C38H40N2O7/c1-39-14-12-22-18-28(37(46-6)33-29(22)23(39)15-19-7-9-25(43-3)35(41)31(19)33)47-38-27(45-5)17-21-11-13-40(2)24-16-20-8-10-26(44-4)36(42)32(20)34(38)30(21)24/h7-10,17-18,23-24,41-42H,11-16H2,1-6H3/p+2
InChIKeyCVZOWZHCKMUSCB-UHFFFAOYSA-P
XLogP3.59
TPSA95.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.76
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
CID 3578566
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 5320211
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 6928511
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 4621313
2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-olate
CID 4516377
(6aR)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol
CID 163190058
(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 101426476
(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol chloride
CID 23149
(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 44559867
methyl 1,2,10,11-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 11825504
(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
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,11-diol
CID 14378685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1O)-c1c(OC)c(Oc3c(OC)cc4c5c3-c3c(ccc(OC)c3O)CC5[NH+](C)CC4)cc3c1C(C2)[NH+](C)CC3.
What is the InChIKey of 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?
The InChIKey is CVZOWZHCKMUSCB-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H40N2O7/c1-39-14-12-22-18-28(37(46-6)33-29(22)23(39)15-19-7-9-25(43-3)35(41)31(19)33)47-38-27(45-5)17-21-11-13-40(2)24-16-20-8-10-26(44-4)36(42)32(20)34(38)30(21)24/h7-10,17-18,23-24,41-42H,11-16H2,1-6H3/p+2.
What are the key properties of 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?
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 has a molecular weight of 638.76 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101497864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).