(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol

C18H20NO3+ — CID 91933540

IUPAC(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol
SMILESCOc1c(O)c2c3c(c1OC)-c1ccccc1C[C@H]3[NH2+]CC2
InChIInChI=1S/C18H19NO3/c1-21-17-15-11-6-4-3-5-10(11)9-13-14(15)12(7-8-19-13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/p+1/t13-/m1/s1
InChIKeyAOGVVFDNSYRXJL-CYBMUJFWSA-O
MW298.36 g/mol
LogP1.79
Rot. Bonds2

About (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol

(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol (PubChem CID 91933540) has the molecular formula C18H20NO3+ and a molecular weight of 298.36 g/mol. Its IUPAC name is (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol.

Molecular Properties

Compound Name(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol
PubChem CID91933540
Molecular FormulaC18H20NO3+
Molecular Weight298.36 g/mol
Exact Mass298.14
IUPAC Name(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol
SMILESCOc1c(O)c2c3c(c1OC)-c1ccccc1C[C@H]3[NH2+]CC2
InChIInChI=1S/C18H19NO3/c1-21-17-15-11-6-4-3-5-10(11)9-13-14(15)12(7-8-19-13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/p+1/t13-/m1/s1
InChIKeyAOGVVFDNSYRXJL-CYBMUJFWSA-O
XLogP1.79
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol?
The IUPAC name of (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol (CID 91933540) is (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol.
What is the SMILES notation for (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol?
The canonical SMILES for (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol is COc1c(O)c2c3c(c1OC)-c1ccccc1C[C@H]3[NH2+]CC2.
What is the InChIKey of (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol?
The InChIKey is AOGVVFDNSYRXJL-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H19NO3/c1-21-17-15-11-6-4-3-5-10(11)9-13-14(15)12(7-8-19-13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol?
(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol has a molecular weight of 298.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-3-ol is sourced from PubChem (CID 91933540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).