3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol

C19H16NO3+ — CID 21417534

IUPAC3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
SMILESCOc1ccc2c(cc[n+]3cc4c(O)c(OC)ccc4cc23)c1
InChIInChI=1S/C19H15NO3/c1-22-14-4-5-15-13(9-14)7-8-20-11-16-12(10-17(15)20)3-6-18(23-2)19(16)21/h3-11H,1-2H3/p+1
InChIKeyWRPAENAAMOEMAE-UHFFFAOYSA-O
MW306.34 g/mol
LogP3.45
Rot. Bonds2

About 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol

3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol (PubChem CID 21417534) has the molecular formula C19H16NO3+ and a molecular weight of 306.34 g/mol. Its IUPAC name is 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol.

Molecular Properties

Compound Name3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
PubChem CID21417534
Molecular FormulaC19H16NO3+
Molecular Weight306.34 g/mol
Exact Mass306.11
IUPAC Name3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
SMILESCOc1ccc2c(cc[n+]3cc4c(O)c(OC)ccc4cc23)c1
InChIInChI=1S/C19H15NO3/c1-22-14-4-5-15-13(9-14)7-8-20-11-16-12(10-17(15)20)3-6-18(23-2)19(16)21/h3-11H,1-2H3/p+1
InChIKeyWRPAENAAMOEMAE-UHFFFAOYSA-O
XLogP3.45
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
CID 21417601
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
CID 21417696
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol
CID 58033344
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol
CID 88823218
3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417500
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,12-diol bromide
CID 21417543
8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol
CID 21417676
3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide
CID 21417451
2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
CID 21417492
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
CID 21417491
2,6-dimethoxy-1-methylnaphthalene
CID 68950467
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 21144558

Frequently Asked Questions

What is the IUPAC name of 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The IUPAC name of 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol (CID 21417534) is 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol.
What is the SMILES notation for 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The canonical SMILES for 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol is COc1ccc2c(cc[n+]3cc4c(O)c(OC)ccc4cc23)c1.
What is the InChIKey of 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The InChIKey is WRPAENAAMOEMAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15NO3/c1-22-14-4-5-15-13(9-14)7-8-20-11-16-12(10-17(15)20)3-6-18(23-2)19(16)21/h3-11H,1-2H3/p+1.
What are the key properties of 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol has a molecular weight of 306.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol is sourced from PubChem (CID 21417534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).