10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

C26H26NO3+ — CID 12790391

IUPAC10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)CC1c3ccc(OCc4ccccc4)cc3CC[N+]1=C2
InChIInChI=1S/C26H26NO3/c1-28-25-14-20-13-24-23-9-8-22(30-17-18-6-4-3-5-7-18)12-19(23)10-11-27(24)16-21(20)15-26(25)29-2/h3-9,12,14-16,24H,10-11,13,17H2,1-2H3/q+1
InChIKeyHNVXRKVVBCGEAA-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.57
Rot. Bonds5

About 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 12790391) has the molecular formula C26H26NO3+ and a molecular weight of 400.50 g/mol. Its IUPAC name is 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID12790391
Molecular FormulaC26H26NO3+
Molecular Weight400.50 g/mol
Exact Mass400.19
IUPAC Name10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)CC1c3ccc(OCc4ccccc4)cc3CC[N+]1=C2
InChIInChI=1S/C26H26NO3/c1-28-25-14-20-13-24-23-9-8-22(30-17-18-6-4-3-5-7-18)12-19(23)10-11-27(24)16-21(20)15-26(25)29-2/h3-9,12,14-16,24H,10-11,13,17H2,1-2H3/q+1
InChIKeyHNVXRKVVBCGEAA-UHFFFAOYSA-N
XLogP4.57
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(-)-Tetrahydropalmatine
CID 72301
Laudanosine
CID 73397
(+-)-Laudanosine
CID 15548
Rotundine
CID 5417
(+)-Corydaline
CID 101301
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Csh 068
CID 259676
O-Methyldauricine
CID 200521
5,8,13,13a-Tetrahydro-2,3,10,11-tetramethoxy-6H-dibenzo(a,g)quinolizine
CID 10653
Argemonine
CID 98569
4-((6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl)Phenol
CID 98348
(+)-1,2-Dehydrotelobine
CID 10415402

Frequently Asked Questions

What is the IUPAC name of 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 12790391) is 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2c(cc1OC)CC1c3ccc(OCc4ccccc4)cc3CC[N+]1=C2.
What is the InChIKey of 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is HNVXRKVVBCGEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26NO3/c1-28-25-14-20-13-24-23-9-8-22(30-17-18-6-4-3-5-7-18)12-19(23)10-11-27(24)16-21(20)15-26(25)29-2/h3-9,12,14-16,24H,10-11,13,17H2,1-2H3/q+1.
What are the key properties of 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 400.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethoxy-3-phenylmethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 12790391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).