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

C22H30N6O2+2 — CID 7396462

IUPAC1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESCOc1cccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CC[NH+](C)CC2)c1OC
InChIInChI=1S/C22H28N6O2/c1-26-12-14-27(15-13-26)20(18-10-7-11-19(29-2)21(18)30-3)22-23-24-25-28(22)16-17-8-5-4-6-9-17/h4-11,20H,12-16H2,1-3H3/p+2/t20-/m1/s1
InChIKeyUQQZMAZWWJPXMA-HXUWFJFHSA-P
MW410.52 g/mol
LogP-0.76
Rot. Bonds7

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

1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium (PubChem CID 7396462) has the molecular formula C22H30N6O2+2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
PubChem CID7396462
Molecular FormulaC22H30N6O2+2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESCOc1cccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CC[NH+](C)CC2)c1OC
InChIInChI=1S/C22H28N6O2/c1-26-12-14-27(15-13-26)20(18-10-7-11-19(29-2)21(18)30-3)22-23-24-25-28(22)16-17-8-5-4-6-9-17/h4-11,20H,12-16H2,1-3H3/p+2/t20-/m1/s1
InChIKeyUQQZMAZWWJPXMA-HXUWFJFHSA-P
XLogP-0.76
TPSA70.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.76
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-ethylpiperazine-1,4-diium
CID 7396452
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-methoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397256
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6970488
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7397481
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446292
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium (CID 7396462) is 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium is COc1cccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CC[NH+](C)CC2)c1OC.
What is the InChIKey of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The InChIKey is UQQZMAZWWJPXMA-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H28N6O2/c1-26-12-14-27(15-13-26)20(18-10-7-11-19(29-2)21(18)30-3)22-23-24-25-28(22)16-17-8-5-4-6-9-17/h4-11,20H,12-16H2,1-3H3/p+2/t20-/m1/s1.
What are the key properties of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium has a molecular weight of 410.52 g/mol, XLogP of -0.76, 7 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-methylpiperazine-1,4-diium is sourced from PubChem (CID 7396462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).