(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide

C20H24INO3 — CID 15694680

IUPAC(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide
SMILESCOc1cc2c3c(c1O)-c1c(cccc1OC)C[C@@H]3[N+](C)(C)CC2.[I-]
InChIInChI=1S/C20H23NO3.HI/c1-21(2)9-8-13-11-16(24-4)20(22)19-17(13)14(21)10-12-6-5-7-15(23-3)18(12)19;/h5-7,11,14H,8-10H2,1-4H3;1H/t14-;/m0./s1
InChIKeyQLBUWVBNKDHOEL-UQKRIMTDSA-N
MW453.32 g/mol
LogP0.31
Rot. Bonds2

About (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide

(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide (PubChem CID 15694680) has the molecular formula C20H24INO3 and a molecular weight of 453.32 g/mol. Its IUPAC name is (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide.

Molecular Properties

Compound Name(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide
PubChem CID15694680
Molecular FormulaC20H24INO3
Molecular Weight453.32 g/mol
Exact Mass453.08
IUPAC Name(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide
SMILESCOc1cc2c3c(c1O)-c1c(cccc1OC)C[C@@H]3[N+](C)(C)CC2.[I-]
InChIInChI=1S/C20H23NO3.HI/c1-21(2)9-8-13-11-16(24-4)20(22)19-17(13)14(21)10-12-6-5-7-15(23-3)18(12)19;/h5-7,11,14H,8-10H2,1-4H3;1H/t14-;/m0./s1
InChIKeyQLBUWVBNKDHOEL-UQKRIMTDSA-N
XLogP0.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide?
The IUPAC name of (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide (CID 15694680) is (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide.
What is the SMILES notation for (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide?
The canonical SMILES for (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide is COc1cc2c3c(c1O)-c1c(cccc1OC)C[C@@H]3[N+](C)(C)CC2.[I-].
What is the InChIKey of (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide?
The InChIKey is QLBUWVBNKDHOEL-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H23NO3.HI/c1-21(2)9-8-13-11-16(24-4)20(22)19-17(13)14(21)10-12-6-5-7-15(23-3)18(12)19;/h5-7,11,14H,8-10H2,1-4H3;1H/t14-;/m0./s1.
What are the key properties of (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide?
(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide has a molecular weight of 453.32 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide is sourced from PubChem (CID 15694680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).