1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

C22H31N7+2 — CID 7242551

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESCc1ccc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C22H29N7/c1-17-8-10-18(11-9-17)20(21-24-25-26-29(21)22(2,3)4)28-15-13-27(14-16-28)19-7-5-6-12-23-19/h5-12,20H,13-16H2,1-4H3/p+2/t20-/m1/s1
InChIKeyRLWHYIQRXSPECM-HXUWFJFHSA-P
MW393.54 g/mol
LogP1.05
Rot. Bonds4

About 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (PubChem CID 7242551) has the molecular formula C22H31N7+2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
PubChem CID7242551
Molecular FormulaC22H31N7+2
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESCc1ccc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C22H29N7/c1-17-8-10-18(11-9-17)20(21-24-25-26-29(21)22(2,3)4)28-15-13-27(14-16-28)19-7-5-6-12-23-19/h5-12,20H,13-16H2,1-4H3/p+2/t20-/m1/s1
InChIKeyRLWHYIQRXSPECM-HXUWFJFHSA-P
XLogP1.05
TPSA65.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7424908
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 7384087
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7384065
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 7384196
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7382923
5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
CID 4141172
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 6984660
1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7391340

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (CID 7242551) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is Cc1ccc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The InChIKey is RLWHYIQRXSPECM-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H29N7/c1-17-8-10-18(11-9-17)20(21-24-25-26-29(21)22(2,3)4)28-15-13-27(14-16-28)19-7-5-6-12-23-19/h5-12,20H,13-16H2,1-4H3/p+2/t20-/m1/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium has a molecular weight of 393.54 g/mol, XLogP of 1.05, 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)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is sourced from PubChem (CID 7242551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).