10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol

C18H14NO6+ — CID 88823218

IUPAC10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol
SMILESCOc1ccc2cc3c4c(O)c(O)c(O)c(O)c4cc[n+]3cc2c1O
InChIInChI=1S/C18H13NO6/c1-25-12-3-2-8-6-11-13-9(15(21)17(23)18(24)16(13)22)4-5-19(11)7-10(8)14(12)20/h2-7H,1H3,(H4,20,21,22,23,24)/p+1
InChIKeyVIWUFFMNSABVSA-UHFFFAOYSA-O
MW340.31 g/mol
LogP2.27
Rot. Bonds1

About 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol

10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol (PubChem CID 88823218) has the molecular formula C18H14NO6+ and a molecular weight of 340.31 g/mol. Its IUPAC name is 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol.

Molecular Properties

Compound Name10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol
PubChem CID88823218
Molecular FormulaC18H14NO6+
Molecular Weight340.31 g/mol
Exact Mass340.08
IUPAC Name10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol
SMILESCOc1ccc2cc3c4c(O)c(O)c(O)c(O)c4cc[n+]3cc2c1O
InChIInChI=1S/C18H13NO6/c1-25-12-3-2-8-6-11-13-9(15(21)17(23)18(24)16(13)22)4-5-19(11)7-10(8)14(12)20/h2-7H,1H3,(H4,20,21,22,23,24)/p+1
InChIKeyVIWUFFMNSABVSA-UHFFFAOYSA-O
XLogP2.27
TPSA114.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol with MolForge

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Related Compounds

10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
CID 21417601
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
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
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
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
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
CID 21417696
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
CID 21417491
1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417585
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 21144558
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-1,2,3,4,9-pentol?
The IUPAC name of 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol (CID 88823218) is 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol.
What is the SMILES notation for 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol?
The canonical SMILES for 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol is COc1ccc2cc3c4c(O)c(O)c(O)c(O)c4cc[n+]3cc2c1O.
What is the InChIKey of 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol?
The InChIKey is VIWUFFMNSABVSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13NO6/c1-25-12-3-2-8-6-11-13-9(15(21)17(23)18(24)16(13)22)4-5-19(11)7-10(8)14(12)20/h2-7H,1H3,(H4,20,21,22,23,24)/p+1.
What are the key properties of 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol?
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol has a molecular weight of 340.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-1,2,3,4,9-pentol is sourced from PubChem (CID 88823218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).