1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium

C22H29N6O2+ — CID 7388386

IUPAC1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOCCn1nnnc1[C@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N6O2/c1-29-17-16-28-22(23-24-25-28)21(18-6-4-3-5-7-18)27-14-12-26(13-15-27)19-8-10-20(30-2)11-9-19/h3-11,21H,12-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyFBCKKJAOCRBYEJ-NRFANRHFSA-O
MW409.51 g/mol
LogP0.82
Rot. Bonds8

About 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 7388386) has the molecular formula C22H29N6O2+ and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID7388386
Molecular FormulaC22H29N6O2+
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOCCn1nnnc1[C@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N6O2/c1-29-17-16-28-22(23-24-25-28)21(18-6-4-3-5-7-18)27-14-12-26(13-15-27)19-8-10-20(30-2)11-9-19/h3-11,21H,12-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyFBCKKJAOCRBYEJ-NRFANRHFSA-O
XLogP0.82
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7388484
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7140828
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 3209327
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 3209284
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1,4-diium
CID 7391551
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7098188
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 7388226
1-(4-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 7388479

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 7388386) is 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium is COCCn1nnnc1[C@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is FBCKKJAOCRBYEJ-NRFANRHFSA-O. The full InChI is InChI=1S/C22H28N6O2/c1-29-17-16-28-22(23-24-25-28)21(18-6-4-3-5-7-18)27-14-12-26(13-15-27)19-8-10-20(30-2)11-9-19/h3-11,21H,12-17H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 409.51 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7388386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).