2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride

C23H24ClNO6 — CID 10297353

IUPAC2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride
SMILESCOc1cc2c(cc1OC)-c1c(CC(=O)O)c3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIInChI=1S/C23H23NO6.ClH/c1-27-18-6-5-14-16(11-21(25)26)22-15-10-20(29-3)19(28-2)9-13(15)7-8-24(22)12-17(14)23(18)30-4;/h5-6,9-10,12H,7-8,11H2,1-4H3;1H
InChIKeyWZZVMTJYYXBHAH-UHFFFAOYSA-N
MW445.90 g/mol
LogP0.02
Rot. Bonds6

About 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride

2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride (PubChem CID 10297353) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride.

Molecular Properties

Compound Name2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride
PubChem CID10297353
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride
SMILESCOc1cc2c(cc1OC)-c1c(CC(=O)O)c3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIInChI=1S/C23H23NO6.ClH/c1-27-18-6-5-14-16(11-21(25)26)22-15-10-20(29-3)19(28-2)9-13(15)7-8-24(22)12-17(14)23(18)30-4;/h5-6,9-10,12H,7-8,11H2,1-4H3;1H
InChIKeyWZZVMTJYYXBHAH-UHFFFAOYSA-N
XLogP0.02
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
CID 10206519
2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 71529237
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde
CID 101495556
13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 44572073
16-ethoxy-21-ethyl-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 10429737
13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
CID 44572022
9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
CID 44572127
13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 44572021
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073
16,17-dimethoxy-21-(pyridin-2-ylmethyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 122506803
propan-2-yl 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)methyl]benzoate
CID 71612318
3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride
CID 71529230

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride?
The IUPAC name of 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride (CID 10297353) is 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride.
What is the SMILES notation for 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride?
The canonical SMILES for 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride is COc1cc2c(cc1OC)-c1c(CC(=O)O)c3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-].
What is the InChIKey of 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride?
The InChIKey is WZZVMTJYYXBHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6.ClH/c1-27-18-6-5-14-16(11-21(25)26)22-15-10-20(29-3)19(28-2)9-13(15)7-8-24(22)12-17(14)23(18)30-4;/h5-6,9-10,12H,7-8,11H2,1-4H3;1H.
What are the key properties of 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride?
2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride has a molecular weight of 445.90 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride is sourced from PubChem (CID 10297353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).