1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium

C22H28ClN6+ — CID 7384196

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
SMILESCC(C)(C)n1nnnc1[C@@H](c1ccccc1Cl)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27ClN6/c1-22(2,3)29-21(24-25-26-29)20(18-11-7-8-12-19(18)23)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20H,13-16H2,1-3H3/p+1/t20-/m1/s1
InChIKeyYSZWYJHSFSHPMK-HXUWFJFHSA-O
MW411.96 g/mol
LogP2.58
Rot. Bonds4

About 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium

1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium (PubChem CID 7384196) has the molecular formula C22H28ClN6+ and a molecular weight of 411.96 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
PubChem CID7384196
Molecular FormulaC22H28ClN6+
Molecular Weight411.96 g/mol
Exact Mass411.21
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
SMILESCC(C)(C)n1nnnc1[C@@H](c1ccccc1Cl)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27ClN6/c1-22(2,3)29-21(24-25-26-29)20(18-11-7-8-12-19(18)23)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20H,13-16H2,1-3H3/p+1/t20-/m1/s1
InChIKeyYSZWYJHSFSHPMK-HXUWFJFHSA-O
XLogP2.58
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 1444196
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
1-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-ethylpiperazine
CID 3209015
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7242551
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388066
1-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6963286
4-[(R)-(2-chlorophenyl)-[1-(4-chlorophenyl)tetrazol-5-yl]methyl]morpholin-4-ium
CID 7278290
1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7424908

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium (CID 7384196) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium is CC(C)(C)n1nnnc1[C@@H](c1ccccc1Cl)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium?
The InChIKey is YSZWYJHSFSHPMK-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H27ClN6/c1-22(2,3)29-21(24-25-26-29)20(18-11-7-8-12-19(18)23)28-15-13-27(14-16-28)17-9-5-4-6-10-17/h4-12,20H,13-16H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium has a molecular weight of 411.96 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 7384196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).