[11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol

C33H28NO4+ — CID 66602929

IUPAC[11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol
SMILESCOc1ccc2c(cc[n+]3cc4cc(CO)c(CO)cc4c(-c4ccc(-c5ccccc5)cc4)c23)c1OC
InChIInChI=1S/C33H28NO4/c1-37-30-13-12-27-28(33(30)38-2)14-15-34-18-24-16-25(19-35)26(20-36)17-29(24)31(32(27)34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-18,35-36H,19-20H2,1-2H3/q+1
InChIKeyAPPMVUVONJIVSQ-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.07
Rot. Bonds6

About [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol

[11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol (PubChem CID 66602929) has the molecular formula C33H28NO4+ and a molecular weight of 502.59 g/mol. Its IUPAC name is [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol.

Molecular Properties

Compound Name[11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol
PubChem CID66602929
Molecular FormulaC33H28NO4+
Molecular Weight502.59 g/mol
Exact Mass502.20
IUPAC Name[11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol
SMILESCOc1ccc2c(cc[n+]3cc4cc(CO)c(CO)cc4c(-c4ccc(-c5ccccc5)cc4)c23)c1OC
InChIInChI=1S/C33H28NO4/c1-37-30-13-12-27-28(33(30)38-2)14-15-34-18-24-16-25(19-35)26(20-36)17-29(24)31(32(27)34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-18,35-36H,19-20H2,1-2H3/q+1
InChIKeyAPPMVUVONJIVSQ-UHFFFAOYSA-N
XLogP6.07
TPSA63.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.07
H-Bond Donors ≤ 52
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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Related Compounds

[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol
CID 58064977
5,6-dimethoxy-1,3-diphenylnaphthalen-2-ol
CID 10915274
(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol
CID 58064918
[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol
CID 66602729
1,2-dimethoxy-5,11-diphenylchrysene
CID 87132539
(1,5-dimethoxynaphthalen-2-yl)methanol
CID 117310761
(7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol
CID 122457742
[4-methoxy-3-phenyl-2-(trifluoromethyl)phenyl]methanol
CID 91500100
10-methoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417455
2-methoxy-1-[2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylphenyl]naphthalene
CID 11017918
[2-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methanol
CID 44578876
(5-methoxy-4-phenyl-3-pyridinyl)methanol
CID 131571502

Frequently Asked Questions

What is the IUPAC name of [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol?
The IUPAC name of [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol (CID 66602929) is [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol.
What is the SMILES notation for [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol?
The canonical SMILES for [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol is COc1ccc2c(cc[n+]3cc4cc(CO)c(CO)cc4c(-c4ccc(-c5ccccc5)cc4)c23)c1OC.
What is the InChIKey of [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol?
The InChIKey is APPMVUVONJIVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28NO4/c1-37-30-13-12-27-28(33(30)38-2)14-15-34-18-24-16-25(19-35)26(20-36)17-29(24)31(32(27)34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-18,35-36H,19-20H2,1-2H3/q+1.
What are the key properties of [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol?
[11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol has a molecular weight of 502.59 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol is sourced from PubChem (CID 66602929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).