(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate

C20H16NO3+ — CID 21417491

IUPAC(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
SMILESCOc1ccc2cc3c4ccccc4cc[n+]3cc2c1OC(C)=O
InChIInChI=1S/C20H16NO3/c1-13(22)24-20-17-12-21-10-9-14-5-3-4-6-16(14)18(21)11-15(17)7-8-19(20)23-2/h3-12H,1-2H3/q+1
InChIKeyGVECEYGBLKRHCH-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.67
Rot. Bonds2

About (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate

(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate (PubChem CID 21417491) has the molecular formula C20H16NO3+ and a molecular weight of 318.35 g/mol. Its IUPAC name is (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate.

Molecular Properties

Compound Name(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
PubChem CID21417491
Molecular FormulaC20H16NO3+
Molecular Weight318.35 g/mol
Exact Mass318.11
IUPAC Name(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
SMILESCOc1ccc2cc3c4ccccc4cc[n+]3cc2c1OC(C)=O
InChIInChI=1S/C20H16NO3/c1-13(22)24-20-17-12-21-10-9-14-5-3-4-6-16(14)18(21)11-15(17)7-8-19(20)23-2/h3-12H,1-2H3/q+1
InChIKeyGVECEYGBLKRHCH-UHFFFAOYSA-N
XLogP3.67
TPSA39.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-9-yl) pyridine-3-carboxylate
CID 21417558
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
CID 21417601
(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate
CID 3059819
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
(1-formylnaphthalen-2-yl) acetate
CID 2063426
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
[2-(1-cyanoethoxy)naphthalen-1-yl] acetate
CID 67786651
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 21144558

Frequently Asked Questions

What is the IUPAC name of (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate?
The IUPAC name of (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate (CID 21417491) is (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate.
What is the SMILES notation for (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate?
The canonical SMILES for (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate is COc1ccc2cc3c4ccccc4cc[n+]3cc2c1OC(C)=O.
What is the InChIKey of (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate?
The InChIKey is GVECEYGBLKRHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO3/c1-13(22)24-20-17-12-21-10-9-14-5-3-4-6-16(14)18(21)11-15(17)7-8-19(20)23-2/h3-12H,1-2H3/q+1.
What are the key properties of (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate?
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate has a molecular weight of 318.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate is sourced from PubChem (CID 21417491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).