6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C28H26NO2+ — CID 7444912

IUPAC6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1ccc3ccc4cccc5ccc1c3c45)CC2
InChIInChI=1S/C28H25NO2/c1-30-25-14-21-12-13-29(17-23(21)15-26(25)31-2)16-22-9-8-20-7-6-18-4-3-5-19-10-11-24(22)28(20)27(18)19/h3-11,14-15H,12-13,16-17H2,1-2H3/p+1
InChIKeyBCTSTWBRNBHGAK-UHFFFAOYSA-O
MW408.52 g/mol
LogP4.74
Rot. Bonds4

About 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium

6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7444912) has the molecular formula C28H26NO2+ and a molecular weight of 408.52 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7444912
Molecular FormulaC28H26NO2+
Molecular Weight408.52 g/mol
Exact Mass408.20
IUPAC Name6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1ccc3ccc4cccc5ccc1c3c45)CC2
InChIInChI=1S/C28H25NO2/c1-30-25-14-21-12-13-29(17-23(21)15-26(25)31-2)16-22-9-8-20-7-6-18-4-3-5-19-10-11-24(22)28(20)27(18)19/h3-11,14-15H,12-13,16-17H2,1-2H3/p+1
InChIKeyBCTSTWBRNBHGAK-UHFFFAOYSA-O
XLogP4.74
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7444912) is 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(cc1OC)C[NH+](Cc1ccc3ccc4cccc5ccc1c3c45)CC2.
What is the InChIKey of 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is BCTSTWBRNBHGAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25NO2/c1-30-25-14-21-12-13-29(17-23(21)15-26(25)31-2)16-22-9-8-20-7-6-18-4-3-5-19-10-11-24(22)28(20)27(18)19/h3-11,14-15H,12-13,16-17H2,1-2H3/p+1.
What are the key properties of 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 408.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7444912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).