(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C15H26N3O+3 — CID 9169262

IUPAC(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc2c(c1)[C@H]([NH+]1CC[NH+](C)CC1)C[NH2+]C2
InChIInChI=1S/C15H23N3O/c1-17-5-7-18(8-6-17)15-11-16-10-12-3-4-13(19-2)9-14(12)15/h3-4,9,15-16H,5-8,10-11H2,1-2H3/p+3/t15-/m1/s1
InChIKeyBMIRFKSYJGFERU-OAHLLOKOSA-Q
MW264.39 g/mol
LogP-2.77
Rot. Bonds2

About (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169262) has the molecular formula C15H26N3O+3 and a molecular weight of 264.39 g/mol. Its IUPAC name is (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169262
Molecular FormulaC15H26N3O+3
Molecular Weight264.39 g/mol
Exact Mass264.21
IUPAC Name(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc2c(c1)[C@H]([NH+]1CC[NH+](C)CC1)C[NH2+]C2
InChIInChI=1S/C15H23N3O/c1-17-5-7-18(8-6-17)15-11-16-10-12-3-4-13(19-2)9-14(12)15/h3-4,9,15-16H,5-8,10-11H2,1-2H3/p+3/t15-/m1/s1
InChIKeyBMIRFKSYJGFERU-OAHLLOKOSA-Q
XLogP-2.77
TPSA34.72 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 5-2.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169599
(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169427
(4S)-7-methoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169412
(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169677
(4R)-5,6,7-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169974
(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-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
CID 9169359
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 86306624
1-chloro-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 79725548
6-methoxy-2,3-dihydro-1H-indene-1-thiol
CID 79374496
6-methoxy-2-[methyl(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-inden-1-ol
CID 79374795
6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 18627821

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169262) is (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1ccc2c(c1)[C@H]([NH+]1CC[NH+](C)CC1)C[NH2+]C2.
What is the InChIKey of (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is BMIRFKSYJGFERU-OAHLLOKOSA-Q. The full InChI is InChI=1S/C15H23N3O/c1-17-5-7-18(8-6-17)15-11-16-10-12-3-4-13(19-2)9-14(12)15/h3-4,9,15-16H,5-8,10-11H2,1-2H3/p+3/t15-/m1/s1.
What are the key properties of (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 264.39 g/mol, XLogP of -2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).