1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium

C22H28N5+ — CID 6985792

IUPAC1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
SMILESCc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C22H27N5/c1-17-8-10-20(11-9-17)21(26-14-12-18(2)13-15-26)22-23-24-25-27(22)16-19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3/p+1/t21-/m0/s1
InChIKeyVNONSUKWQUTRDV-NRFANRHFSA-O
MW362.50 g/mol
LogP2.43
Rot. Bonds5

About 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium

1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium (PubChem CID 6985792) has the molecular formula C22H28N5+ and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
PubChem CID6985792
Molecular FormulaC22H28N5+
Molecular Weight362.50 g/mol
Exact Mass362.23
IUPAC Name1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
SMILESCc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C22H27N5/c1-17-8-10-20(11-9-17)21(26-14-12-18(2)13-15-26)22-23-24-25-27(22)16-19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3/p+1/t21-/m0/s1
InChIKeyVNONSUKWQUTRDV-NRFANRHFSA-O
XLogP2.43
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
1-cyclopentyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7397408
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
CID 7140417
2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382947
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium?
The IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium (CID 6985792) is 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium.
What is the SMILES notation for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium?
The canonical SMILES for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium is Cc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C)CC2)cc1.
What is the InChIKey of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium?
The InChIKey is VNONSUKWQUTRDV-NRFANRHFSA-O. The full InChI is InChI=1S/C22H27N5/c1-17-8-10-20(11-9-17)21(26-14-12-18(2)13-15-26)22-23-24-25-27(22)16-19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium?
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium has a molecular weight of 362.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium is sourced from PubChem (CID 6985792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).