[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium

C16H28N2O+2 — CID 9169359

IUPAC[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
SMILESCCC[NH+](CCC)[C@@H]1C[NH2+]Cc2cc(OC)ccc21
InChIInChI=1S/C16H26N2O/c1-4-8-18(9-5-2)16-12-17-11-13-10-14(19-3)6-7-15(13)16/h6-7,10,16-17H,4-5,8-9,11-12H2,1-3H3/p+2/t16-/m1/s1
InChIKeyKMEJSQIKVQLBJV-MRXNPFEDSA-P
MW264.41 g/mol
LogP0.52
Rot. Bonds6

About [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium

[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium (PubChem CID 9169359) has the molecular formula C16H28N2O+2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium.

Molecular Properties

Compound Name[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
PubChem CID9169359
Molecular FormulaC16H28N2O+2
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
SMILESCCC[NH+](CCC)[C@@H]1C[NH2+]Cc2cc(OC)ccc21
InChIInChI=1S/C16H26N2O/c1-4-8-18(9-5-2)16-12-17-11-13-10-14(19-3)6-7-15(13)16/h6-7,10,16-17H,4-5,8-9,11-12H2,1-3H3/p+2/t16-/m1/s1
InChIKeyKMEJSQIKVQLBJV-MRXNPFEDSA-P
XLogP0.52
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium with MolForge

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Related Compounds

[(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
CID 9169655
[(4R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-diethylazanium
CID 9169728
(4S)-7-methoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169412
(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169427
1-ethyl-5-methoxy-1,3-dihydroinden-2-one
CID 14640419
(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
6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-amine
CID 84620622
6-methoxy-1-octyl-1,2,3,4-tetrahydroisoquinoline
CID 106778477
(1R,3R)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 96722646
6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64687418
5-ethyl-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 154454244

Frequently Asked Questions

What is the IUPAC name of [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium?
The IUPAC name of [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium (CID 9169359) is [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium.
What is the SMILES notation for [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium?
The canonical SMILES for [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium is CCC[NH+](CCC)[C@@H]1C[NH2+]Cc2cc(OC)ccc21.
What is the InChIKey of [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium?
The InChIKey is KMEJSQIKVQLBJV-MRXNPFEDSA-P. The full InChI is InChI=1S/C16H26N2O/c1-4-8-18(9-5-2)16-12-17-11-13-10-14(19-3)6-7-15(13)16/h6-7,10,16-17H,4-5,8-9,11-12H2,1-3H3/p+2/t16-/m1/s1.
What are the key properties of [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium?
[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium has a molecular weight of 264.41 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium is sourced from PubChem (CID 9169359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).