2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride

C33H28ClNO4 — CID 71460509

IUPAC2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc[n+]3cc4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC.[Cl-]
InChIInChI=1S/C33H28NO4.ClH/c1-35-29-16-24-14-15-34-20-25-17-31(37-3)33(38-4)32(27(25)18-28(34)26(24)19-30(29)36-2)23-12-10-22(11-13-23)21-8-6-5-7-9-21;/h5-20H,1-4H3;1H/q+1;/p-1
InChIKeyVMLRYIUCKRERQU-UHFFFAOYSA-M
MW538.04 g/mol
LogP4.10
Rot. Bonds6

About 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride

2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 71460509) has the molecular formula C33H28ClNO4 and a molecular weight of 538.04 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID71460509
Molecular FormulaC33H28ClNO4
Molecular Weight538.04 g/mol
Exact Mass537.17
IUPAC Name2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc[n+]3cc4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC.[Cl-]
InChIInChI=1S/C33H28NO4.ClH/c1-35-29-16-24-14-15-34-20-25-17-31(37-3)33(38-4)32(27(25)18-28(34)26(24)19-30(29)36-2)23-12-10-22(11-13-23)21-8-6-5-7-9-21;/h5-20H,1-4H3;1H/q+1;/p-1
InChIKeyVMLRYIUCKRERQU-UHFFFAOYSA-M
XLogP4.10
TPSA41.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.04
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 71460509) is 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride is COc1cc2cc[n+]3cc4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC.[Cl-].
What is the InChIKey of 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is VMLRYIUCKRERQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H28NO4.ClH/c1-35-29-16-24-14-15-34-20-25-17-31(37-3)33(38-4)32(27(25)18-28(34)26(24)19-30(29)36-2)23-12-10-22(11-13-23)21-8-6-5-7-9-21;/h5-20H,1-4H3;1H/q+1;/p-1.
What are the key properties of 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride?
2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride has a molecular weight of 538.04 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,11-tetramethoxy-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 71460509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).