7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol

C21H26N2O2S+2 — CID 8892910

IUPAC7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
SMILESCOc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4cccs4)CC3)c2c1
InChIInChI=1S/C21H24N2O2S/c1-25-17-6-4-16-5-7-21(24)20(19(16)13-17)15-23-10-8-22(9-11-23)14-18-3-2-12-26-18/h2-7,12-13,24H,8-11,14-15H2,1H3/p+2
InChIKeyPZLZDVRJGQNGKI-UHFFFAOYSA-P
MW370.52 g/mol
LogP1.10
Rot. Bonds5

About 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol

7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol (PubChem CID 8892910) has the molecular formula C21H26N2O2S+2 and a molecular weight of 370.52 g/mol. Its IUPAC name is 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
PubChem CID8892910
Molecular FormulaC21H26N2O2S+2
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
SMILESCOc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4cccs4)CC3)c2c1
InChIInChI=1S/C21H24N2O2S/c1-25-17-6-4-16-5-7-21(24)20(19(16)13-17)15-23-10-8-22(9-11-23)14-18-3-2-12-26-18/h2-7,12-13,24H,8-11,14-15H2,1H3/p+2
InChIKeyPZLZDVRJGQNGKI-UHFFFAOYSA-P
XLogP1.10
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9330737
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxynaphthalen-2-ol
CID 7911135
1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9324179
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-methoxynaphthalen-2-ol
CID 26031863
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9267280
1-(7-methoxynaphthalen-1-yl)-3-thiophen-2-ylpropan-2-amine
CID 115506200
7-methoxy-1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2672003
7-methoxy-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2672032
2-(7-methoxynaphthalen-1-yl)thiophene
CID 57250783
2-[2-(6-methoxynaphthalen-2-yl)propyl]thiophene
CID 67595197
7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 7663287

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol?
The IUPAC name of 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol (CID 8892910) is 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol.
What is the SMILES notation for 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol?
The canonical SMILES for 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol is COc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4cccs4)CC3)c2c1.
What is the InChIKey of 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol?
The InChIKey is PZLZDVRJGQNGKI-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24N2O2S/c1-25-17-6-4-16-5-7-21(24)20(19(16)13-17)15-23-10-8-22(9-11-23)14-18-3-2-12-26-18/h2-7,12-13,24H,8-11,14-15H2,1H3/p+2.
What are the key properties of 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol?
7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol has a molecular weight of 370.52 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 8892910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).