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

C16H28N3O+3 — CID 9169599

IUPAC(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1ccc2c(c1)[C@H]([NH+]1CC[NH+](C)CC1)C[NH2+]C2
InChIInChI=1S/C16H25N3O/c1-3-20-14-5-4-13-11-17-12-16(15(13)10-14)19-8-6-18(2)7-9-19/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/p+3/t16-/m1/s1
InChIKeyPOZGCXCHZMTFPG-MRXNPFEDSA-Q
MW278.42 g/mol
LogP-2.38
Rot. Bonds3

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

(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169599) has the molecular formula C16H28N3O+3 and a molecular weight of 278.42 g/mol. Its IUPAC name is (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169599
Molecular FormulaC16H28N3O+3
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1ccc2c(c1)[C@H]([NH+]1CC[NH+](C)CC1)C[NH2+]C2
InChIInChI=1S/C16H25N3O/c1-3-20-14-5-4-13-11-17-12-16(15(13)10-14)19-8-6-18(2)7-9-19/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/p+3/t16-/m1/s1
InChIKeyPOZGCXCHZMTFPG-MRXNPFEDSA-Q
XLogP-2.38
TPSA34.72 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze (4S)-6-ethoxy-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-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169262
(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169677
(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
(1R,2R)-2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-ol
CID 12051572
3-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62737273
(5S)-3-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79014278
5-ethoxy-2,3-dihydro-1H-inden-2-amine
CID 90944154
7-ethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885777
3-ethoxy-N,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 55155020
6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356748
7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride
CID 159371166

Frequently Asked Questions

What is the IUPAC name of (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169599) is (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is CCOc1ccc2c(c1)[C@H]([NH+]1CC[NH+](C)CC1)C[NH2+]C2.
What is the InChIKey of (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is POZGCXCHZMTFPG-MRXNPFEDSA-Q. The full InChI is InChI=1S/C16H25N3O/c1-3-20-14-5-4-13-11-17-12-16(15(13)10-14)19-8-6-18(2)7-9-19/h4-5,10,16-17H,3,6-9,11-12H2,1-2H3/p+3/t16-/m1/s1.
What are the key properties of (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 278.42 g/mol, XLogP of -2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).