1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium

C23H32N6O2+2 — CID 7396452

IUPAC1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H](c2cccc(OC)c2OC)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C23H30N6O2/c1-4-27-13-15-28(16-14-27)21(19-11-8-12-20(30-2)22(19)31-3)23-24-25-26-29(23)17-18-9-6-5-7-10-18/h5-12,21H,4,13-17H2,1-3H3/p+2/t21-/m1/s1
InChIKeyYPPALKIYVKFANO-OAQYLSRUSA-P
MW424.55 g/mol
LogP-0.37
Rot. Bonds8

About 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium

1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium (PubChem CID 7396452) has the molecular formula C23H32N6O2+2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium
PubChem CID7396452
Molecular FormulaC23H32N6O2+2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H](c2cccc(OC)c2OC)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C23H30N6O2/c1-4-27-13-15-28(16-14-27)21(19-11-8-12-20(30-2)22(19)31-3)23-24-25-26-29(23)17-18-9-6-5-7-10-18/h5-12,21H,4,13-17H2,1-3H3/p+2/t21-/m1/s1
InChIKeyYPPALKIYVKFANO-OAQYLSRUSA-P
XLogP-0.37
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 ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7396462
1-[(R)-(2-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396627
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397433
1-[(R)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7391705
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 6986154
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
1-[(R)-(2-methoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397256
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium (CID 7396452) is 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+]([C@H](c2cccc(OC)c2OC)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is YPPALKIYVKFANO-OAQYLSRUSA-P. The full InChI is InChI=1S/C23H30N6O2/c1-4-27-13-15-28(16-14-27)21(19-11-8-12-20(30-2)22(19)31-3)23-24-25-26-29(23)17-18-9-6-5-7-10-18/h5-12,21H,4,13-17H2,1-3H3/p+2/t21-/m1/s1.
What are the key properties of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium?
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 424.55 g/mol, XLogP of -0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 7396452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).