(6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide

C22H28INO4 — CID 14262872

IUPAC(6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide
SMILESCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIInChI=1S/C22H28NO4.HI/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21;/h10-12,16H,7-9H2,1-6H3;1H/q+1;/p-1/t16-;/m0./s1
InChIKeyJTGJUUGXOWUVQG-NTISSMGPSA-M
MW497.37 g/mol
LogP0.62
Rot. Bonds4

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

(6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide (PubChem CID 14262872) has the molecular formula C22H28INO4 and a molecular weight of 497.37 g/mol. Its IUPAC name is (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide.

Molecular Properties

Compound Name(6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide
PubChem CID14262872
Molecular FormulaC22H28INO4
Molecular Weight497.37 g/mol
Exact Mass497.11
IUPAC Name(6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide
SMILESCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIInChI=1S/C22H28NO4.HI/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21;/h10-12,16H,7-9H2,1-6H3;1H/q+1;/p-1/t16-;/m0./s1
InChIKeyJTGJUUGXOWUVQG-NTISSMGPSA-M
XLogP0.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(+)-Boldine
CID 10154
(+)-Glaucine
CID 16754
(-)-Tetrahydropalmatine
CID 72301
(+)-Isocorydine
CID 10143
Bulbocapnine
CID 12441
(-)-Nuciferine
CID 10146
Laudanosine
CID 73397
(+)-Magnoflorine
CID 73337
Reticuline
CID 439653
Chelidonine
CID 197810
Stepholidine
CID 6917970
(S)-Scoulerine
CID 439654

Frequently Asked Questions

What is the IUPAC name of (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide?
The IUPAC name of (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide (CID 14262872) is (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide.
What is the SMILES notation for (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide?
The canonical SMILES for (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide is COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-].
What is the InChIKey of (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide?
The InChIKey is JTGJUUGXOWUVQG-NTISSMGPSA-M. The full InChI is InChI=1S/C22H28NO4.HI/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21;/h10-12,16H,7-9H2,1-6H3;1H/q+1;/p-1/t16-;/m0./s1.
What are the key properties of (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide?
(6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide has a molecular weight of 497.37 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-1,2,9,10-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium iodide is sourced from PubChem (CID 14262872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).