(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C17H30N3O+3 — CID 9169677

IUPAC(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1ccc2c(c1)C[NH2+]C[C@H]2[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C17H27N3O/c1-3-19-7-9-20(10-8-19)17-13-18-12-14-11-15(21-4-2)5-6-16(14)17/h5-6,11,17-18H,3-4,7-10,12-13H2,1-2H3/p+3/t17-/m1/s1
InChIKeyOTOLRZFQKFZYPZ-QGZVFWFLSA-Q
MW292.45 g/mol
LogP-1.99
Rot. Bonds4

About (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169677) has the molecular formula C17H30N3O+3 and a molecular weight of 292.45 g/mol. Its IUPAC name is (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169677
Molecular FormulaC17H30N3O+3
Molecular Weight292.45 g/mol
Exact Mass292.24
IUPAC Name(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1ccc2c(c1)C[NH2+]C[C@H]2[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C17H27N3O/c1-3-19-7-9-20(10-8-19)17-13-18-12-14-11-15(21-4-2)5-6-16(14)17/h5-6,11,17-18H,3-4,7-10,12-13H2,1-2H3/p+3/t17-/m1/s1
InChIKeyOTOLRZFQKFZYPZ-QGZVFWFLSA-Q
XLogP-1.99
TPSA34.72 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze (4S)-7-ethoxy-4-(4-ethylpiperazine-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
[(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
CID 9169655
(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169262
[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
CID 9169359
(1S)-5-ethoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 70817218
(4R)-7-ethoxy-3,4-dihydro-1H-isochromen-4-amine
CID 131221796
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 164664996
5-ethoxy-2,3-dihydro-1H-inden-2-amine
CID 90944154
1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene
CID 20522769
(4R)-7-ethoxy-N,N-dipropyl-1,2,3,4-tetrahydroisoquinolin-4-amine
CID 9169656
1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745774

Frequently Asked Questions

What is the IUPAC name of (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169677) is (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is CCOc1ccc2c(c1)C[NH2+]C[C@H]2[NH+]1CC[NH+](CC)CC1.
What is the InChIKey of (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is OTOLRZFQKFZYPZ-QGZVFWFLSA-Q. The full InChI is InChI=1S/C17H27N3O/c1-3-19-7-9-20(10-8-19)17-13-18-12-14-11-15(21-4-2)5-6-16(14)17/h5-6,11,17-18H,3-4,7-10,12-13H2,1-2H3/p+3/t17-/m1/s1.
What are the key properties of (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 292.45 g/mol, XLogP of -1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).