(4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C18H32N3O2+3 — CID 9169893

IUPAC(4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3c(OC)ccc(OC)c32)CC1
InChIInChI=1S/C18H29N3O2/c1-4-7-20-8-10-21(11-9-20)15-13-19-12-14-16(22-2)5-6-17(23-3)18(14)15/h5-6,15,19H,4,7-13H2,1-3H3/p+3/t15-/m0/s1
InChIKeyFSJLPSDKRFYWAY-HNNXBMFYSA-Q
MW322.47 g/mol
LogP-1.98
Rot. Bonds5

About (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

(4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169893) has the molecular formula C18H32N3O2+3 and a molecular weight of 322.47 g/mol. Its IUPAC name is (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169893
Molecular FormulaC18H32N3O2+3
Molecular Weight322.47 g/mol
Exact Mass322.25
IUPAC Name(4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3c(OC)ccc(OC)c32)CC1
InChIInChI=1S/C18H29N3O2/c1-4-7-20-8-10-21(11-9-20)15-13-19-12-14-16(22-2)5-6-17(23-3)18(14)15/h5-6,15,19H,4,7-13H2,1-3H3/p+3/t15-/m0/s1
InChIKeyFSJLPSDKRFYWAY-HNNXBMFYSA-Q
XLogP-1.98
TPSA43.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(4R)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169908
(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169906
(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169968
(4S)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169966
(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
(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169208
(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-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169677
(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169262
(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169427

Frequently Asked Questions

What is the IUPAC name of (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169893) is (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is CCC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3c(OC)ccc(OC)c32)CC1.
What is the InChIKey of (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is FSJLPSDKRFYWAY-HNNXBMFYSA-Q. The full InChI is InChI=1S/C18H29N3O2/c1-4-7-20-8-10-21(11-9-20)15-13-19-12-14-16(22-2)5-6-17(23-3)18(14)15/h5-6,15,19H,4,7-13H2,1-3H3/p+3/t15-/m0/s1.
What are the key properties of (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 322.47 g/mol, XLogP of -1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).