4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol

C19H20NO3+ — CID 6984913

IUPAC4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol
SMILESCOc1ccc(-[n+]2c(C)c3c(O)cccc(OC)c-3c2C)cc1
InChIInChI=1S/C19H19NO3/c1-12-18-16(21)6-5-7-17(23-4)19(18)13(2)20(12)14-8-10-15(22-3)11-9-14/h5-11H,1-4H3/p+1
InChIKeyGZXJKANMBOUTNJ-UHFFFAOYSA-O
MW310.37 g/mol
LogP3.41
Rot. Bonds3

About 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol

4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol (PubChem CID 6984913) has the molecular formula C19H20NO3+ and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol.

Molecular Properties

Compound Name4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol
PubChem CID6984913
Molecular FormulaC19H20NO3+
Molecular Weight310.37 g/mol
Exact Mass310.14
IUPAC Name4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol
SMILESCOc1ccc(-[n+]2c(C)c3c(O)cccc(OC)c-3c2C)cc1
InChIInChI=1S/C19H19NO3/c1-12-18-16(21)6-5-7-17(23-4)19(18)13(2)20(12)14-8-10-15(22-3)11-9-14/h5-11H,1-4H3/p+1
InChIKeyGZXJKANMBOUTNJ-UHFFFAOYSA-O
XLogP3.41
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol?
The IUPAC name of 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol (CID 6984913) is 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol.
What is the SMILES notation for 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol?
The canonical SMILES for 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol is COc1ccc(-[n+]2c(C)c3c(O)cccc(OC)c-3c2C)cc1.
What is the InChIKey of 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol?
The InChIKey is GZXJKANMBOUTNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO3/c1-12-18-16(21)6-5-7-17(23-4)19(18)13(2)20(12)14-8-10-15(22-3)11-9-14/h5-11H,1-4H3/p+1.
What are the key properties of 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol?
4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol has a molecular weight of 310.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol is sourced from PubChem (CID 6984913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).