(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C19H34N3O3+3 — CID 9169968

IUPAC(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3cc(OC)c(OC)c(OC)c32)CC1
InChIInChI=1S/C19H31N3O3/c1-5-6-21-7-9-22(10-8-21)15-13-20-12-14-11-16(23-2)18(24-3)19(25-4)17(14)15/h11,15,20H,5-10,12-13H2,1-4H3/p+3/t15-/m0/s1
InChIKeyPJZXUFTVIIJLLY-HNNXBMFYSA-Q
MW352.50 g/mol
LogP-1.98
Rot. Bonds6

About (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169968) has the molecular formula C19H34N3O3+3 and a molecular weight of 352.50 g/mol. Its IUPAC name is (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169968
Molecular FormulaC19H34N3O3+3
Molecular Weight352.50 g/mol
Exact Mass352.26
IUPAC Name(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3cc(OC)c(OC)c(OC)c32)CC1
InChIInChI=1S/C19H31N3O3/c1-5-6-21-7-9-22(10-8-21)15-13-20-12-14-11-16(23-2)18(24-3)19(25-4)17(14)15/h11,15,20H,5-10,12-13H2,1-4H3/p+3/t15-/m0/s1
InChIKeyPJZXUFTVIIJLLY-HNNXBMFYSA-Q
XLogP-1.98
TPSA53.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(4S)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169966
(4R)-5,6,7-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169974
(4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169983
(4S)-7-methoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169412
(4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9170025
(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9170031
(4R)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169908
(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169427
(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169599
dipropyl-[(4R)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium
CID 9170005
[(4R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-diethylazanium
CID 9169728
(2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544371

Frequently Asked Questions

What is the IUPAC name of (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169968) is (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is CCC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3cc(OC)c(OC)c(OC)c32)CC1.
What is the InChIKey of (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is PJZXUFTVIIJLLY-HNNXBMFYSA-Q. The full InChI is InChI=1S/C19H31N3O3/c1-5-6-21-7-9-22(10-8-21)15-13-20-12-14-11-16(23-2)18(24-3)19(25-4)17(14)15/h11,15,20H,5-10,12-13H2,1-4H3/p+3/t15-/m0/s1.
What are the key properties of (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 352.50 g/mol, XLogP of -1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).