1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium

C20H34N6O3+2 — CID 7221433

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESCOc1cc([C@H](c2nnnn2C(C)(C)C)[NH+]2CC[NH+](C)CC2)cc(OC)c1OC
InChIInChI=1S/C20H32N6O3/c1-20(2,3)26-19(21-22-23-26)17(25-10-8-24(4)9-11-25)14-12-15(27-5)18(29-7)16(13-14)28-6/h12-13,17H,8-11H2,1-7H3/p+2/t17-/m1/s1
InChIKeyAZMSAOYRBTXCEU-QGZVFWFLSA-P
MW406.53 g/mol
LogP-1.04
Rot. Bonds6

About 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium

1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium (PubChem CID 7221433) has the molecular formula C20H34N6O3+2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
PubChem CID7221433
Molecular FormulaC20H34N6O3+2
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESCOc1cc([C@H](c2nnnn2C(C)(C)C)[NH+]2CC[NH+](C)CC2)cc(OC)c1OC
InChIInChI=1S/C20H32N6O3/c1-20(2,3)26-19(21-22-23-26)17(25-10-8-24(4)9-11-25)14-12-15(27-5)18(29-7)16(13-14)28-6/h12-13,17H,8-11H2,1-7H3/p+2/t17-/m1/s1
InChIKeyAZMSAOYRBTXCEU-QGZVFWFLSA-P
XLogP-1.04
TPSA80.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986022
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383115
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-[(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-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208992
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7384065

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium (CID 7221433) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium is COc1cc([C@H](c2nnnn2C(C)(C)C)[NH+]2CC[NH+](C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The InChIKey is AZMSAOYRBTXCEU-QGZVFWFLSA-P. The full InChI is InChI=1S/C20H32N6O3/c1-20(2,3)26-19(21-22-23-26)17(25-10-8-24(4)9-11-25)14-12-15(27-5)18(29-7)16(13-14)28-6/h12-13,17H,8-11H2,1-7H3/p+2/t17-/m1/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium has a molecular weight of 406.53 g/mol, XLogP of -1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7221433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).