1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium

C23H32N6O2+2 — CID 7397481

IUPAC1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium
SMILESCOc1ccc(CCn2nnnc2[C@@H](c2ccccc2)[NH+]2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C23H30N6O2/c1-27-13-15-28(16-14-27)22(19-7-5-4-6-8-19)23-24-25-26-29(23)12-11-18-9-10-20(30-2)21(17-18)31-3/h4-10,17,22H,11-16H2,1-3H3/p+2/t22-/m1/s1
InChIKeyASIJYKBJSRSCNX-JOCHJYFZSA-P
MW424.55 g/mol
LogP-0.56
Rot. Bonds8

About 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium

1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium (PubChem CID 7397481) has the molecular formula C23H32N6O2+2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium
PubChem CID7397481
Molecular FormulaC23H32N6O2+2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium
SMILESCOc1ccc(CCn2nnnc2[C@@H](c2ccccc2)[NH+]2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C23H30N6O2/c1-27-13-15-28(16-14-27)22(19-7-5-4-6-8-19)23-24-25-26-29(23)12-11-18-9-10-20(30-2)21(17-18)31-3/h4-10,17,22H,11-16H2,1-3H3/p+2/t22-/m1/s1
InChIKeyASIJYKBJSRSCNX-JOCHJYFZSA-P
XLogP-0.56
TPSA70.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397433
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
1-[(R)-(2-methoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397256
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7396462
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 3210562
[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium
CID 7242552
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210591
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine
CID 3210595

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium (CID 7397481) is 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium is COc1ccc(CCn2nnnc2[C@@H](c2ccccc2)[NH+]2CC[NH+](C)CC2)cc1OC.
What is the InChIKey of 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium?
The InChIKey is ASIJYKBJSRSCNX-JOCHJYFZSA-P. The full InChI is InChI=1S/C23H30N6O2/c1-27-13-15-28(16-14-27)22(19-7-5-4-6-8-19)23-24-25-26-29(23)12-11-18-9-10-20(30-2)21(17-18)31-3/h4-10,17,22H,11-16H2,1-3H3/p+2/t22-/m1/s1.
What are the key properties of 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium?
1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium has a molecular weight of 424.55 g/mol, XLogP of -0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7397481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).