1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium

C24H34N6O+2 — CID 7388037

IUPAC1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccc(OC)cc1)[NH+]1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C24H32N6O/c1-5-24(2,3)30-23(25-26-27-30)22(19-11-13-21(31-4)14-12-19)29-17-15-28(16-18-29)20-9-7-6-8-10-20/h6-14,22H,5,15-18H2,1-4H3/p+2/t22-/m0/s1
InChIKeyXQOWAOOXFJFMRM-QFIPXVFZSA-P
MW422.58 g/mol
LogP1.03
Rot. Bonds7

About 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium

1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium (PubChem CID 7388037) has the molecular formula C24H34N6O+2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
PubChem CID7388037
Molecular FormulaC24H34N6O+2
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccc(OC)cc1)[NH+]1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C24H32N6O/c1-5-24(2,3)30-23(25-26-27-30)22(19-11-13-21(31-4)14-12-19)29-17-15-28(16-18-29)20-9-7-6-8-10-20/h6-14,22H,5,15-18H2,1-4H3/p+2/t22-/m0/s1
InChIKeyXQOWAOOXFJFMRM-QFIPXVFZSA-P
XLogP1.03
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383078
1-[(R)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383077
1-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436615
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436614
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7205256
1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7391340
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium (CID 7388037) is 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium is CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)cc1)[NH+]1CC[NH+](c2ccccc2)CC1.
What is the InChIKey of 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium?
The InChIKey is XQOWAOOXFJFMRM-QFIPXVFZSA-P. The full InChI is InChI=1S/C24H32N6O/c1-5-24(2,3)30-23(25-26-27-30)22(19-11-13-21(31-4)14-12-19)29-17-15-28(16-18-29)20-9-7-6-8-10-20/h6-14,22H,5,15-18H2,1-4H3/p+2/t22-/m0/s1.
What are the key properties of 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium?
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium has a molecular weight of 422.58 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium is sourced from PubChem (CID 7388037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).