9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide

C28H28ClIN2O4 — CID 44571411

IUPAC9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
SMILESCCc1c2[n+](cc3c(OCc4ccc(Cl)nc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIInChI=1S/C28H28ClN2O4.HI/c1-5-19-20-7-8-23(32-2)28(35-16-17-6-9-26(29)30-14-17)22(20)15-31-11-10-18-12-24(33-3)25(34-4)13-21(18)27(19)31;/h6-9,12-15H,5,10-11,16H2,1-4H3;1H/q+1;/p-1
InChIKeyHBDDZUBPMIEZNJ-UHFFFAOYSA-M
MW618.90 g/mol
LogP2.57
Rot. Bonds7

About 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide

9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (PubChem CID 44571411) has the molecular formula C28H28ClIN2O4 and a molecular weight of 618.90 g/mol. Its IUPAC name is 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.

Molecular Properties

Compound Name9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
PubChem CID44571411
Molecular FormulaC28H28ClIN2O4
Molecular Weight618.90 g/mol
Exact Mass618.08
IUPAC Name9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
SMILESCCc1c2[n+](cc3c(OCc4ccc(Cl)nc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIInChI=1S/C28H28ClN2O4.HI/c1-5-19-20-7-8-23(32-2)28(35-16-17-6-9-26(29)30-14-17)22(20)15-31-11-10-18-12-24(33-3)25(34-4)13-21(18)27(19)31;/h6-9,12-15H,5,10-11,16H2,1-4H3;1H/q+1;/p-1
InChIKeyHBDDZUBPMIEZNJ-UHFFFAOYSA-M
XLogP2.57
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.90
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The IUPAC name of 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (CID 44571411) is 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.
What is the SMILES notation for 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The canonical SMILES for 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is CCc1c2[n+](cc3c(OCc4ccc(Cl)nc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-].
What is the InChIKey of 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
The InChIKey is HBDDZUBPMIEZNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28ClN2O4.HI/c1-5-19-20-7-8-23(32-2)28(35-16-17-6-9-26(29)30-14-17)22(20)15-31-11-10-18-12-24(33-3)25(34-4)13-21(18)27(19)31;/h6-9,12-15H,5,10-11,16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?
9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide has a molecular weight of 618.90 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-chloro-3-pyridinyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is sourced from PubChem (CID 44571411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).