10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol

C18H14NO4+ — CID 21417601

IUPAC10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
SMILESCOc1ccc2cc3c4cc(O)c(O)cc4cc[n+]3cc2c1O
InChIInChI=1S/C18H13NO4/c1-23-17-3-2-10-6-14-12-8-16(21)15(20)7-11(12)4-5-19(14)9-13(10)18(17)22/h2-9H,1H3,(H2,20,21,22)/p+1
InChIKeyRSJJKQVIUIUBBM-UHFFFAOYSA-O
MW308.31 g/mol
LogP2.86
Rot. Bonds1

About 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol

10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol (PubChem CID 21417601) has the molecular formula C18H14NO4+ and a molecular weight of 308.31 g/mol. Its IUPAC name is 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol.

Molecular Properties

Compound Name10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
PubChem CID21417601
Molecular FormulaC18H14NO4+
Molecular Weight308.31 g/mol
Exact Mass308.09
IUPAC Name10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
SMILESCOc1ccc2cc3c4cc(O)c(O)cc4cc[n+]3cc2c1O
InChIInChI=1S/C18H13NO4/c1-23-17-3-2-10-6-14-12-8-16(21)15(20)7-11(12)4-5-19(14)9-13(10)18(17)22/h2-9H,1H3,(H2,20,21,22)/p+1
InChIKeyRSJJKQVIUIUBBM-UHFFFAOYSA-O
XLogP2.86
TPSA74.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
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
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
CID 21417696
2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
CID 21417492
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
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 21144558
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
CID 21417491
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,12-diol bromide
CID 21417543
10-methoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417455
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572

Frequently Asked Questions

What is the IUPAC name of 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol?
The IUPAC name of 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol (CID 21417601) is 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol.
What is the SMILES notation for 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol?
The canonical SMILES for 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol is COc1ccc2cc3c4cc(O)c(O)cc4cc[n+]3cc2c1O.
What is the InChIKey of 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol?
The InChIKey is RSJJKQVIUIUBBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13NO4/c1-23-17-3-2-10-6-14-12-8-16(21)15(20)7-11(12)4-5-19(14)9-13(10)18(17)22/h2-9H,1H3,(H2,20,21,22)/p+1.
What are the key properties of 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol?
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol has a molecular weight of 308.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol is sourced from PubChem (CID 21417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).