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

C22H28N5O+ — CID 6985788

IUPAC1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C22H27N5O/c1-17-12-14-26(15-13-17)21(19-8-10-20(28-2)11-9-19)22-23-24-25-27(22)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+1/t21-/m0/s1
InChIKeyNZDYFOWLISAGRE-NRFANRHFSA-O
MW378.50 g/mol
LogP2.13
Rot. Bonds6

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

1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium (PubChem CID 6985788) has the molecular formula C22H28N5O+ and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
PubChem CID6985788
Molecular FormulaC22H28N5O+
Molecular Weight378.50 g/mol
Exact Mass378.23
IUPAC Name1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C22H27N5O/c1-17-12-14-26(15-13-17)21(19-8-10-20(28-2)11-9-19)22-23-24-25-27(22)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+1/t21-/m0/s1
InChIKeyNZDYFOWLISAGRE-NRFANRHFSA-O
XLogP2.13
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium with MolForge

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Related Compounds

1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-cyclopentylpiperazine
CID 3209716
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538
3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 6970620
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1446260

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium?
The IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium (CID 6985788) is 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium.
What is the SMILES notation for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium?
The canonical SMILES for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium is COc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C)CC2)cc1.
What is the InChIKey of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium?
The InChIKey is NZDYFOWLISAGRE-NRFANRHFSA-O. The full InChI is InChI=1S/C22H27N5O/c1-17-12-14-26(15-13-17)21(19-8-10-20(28-2)11-9-19)22-23-24-25-27(22)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium?
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium has a molecular weight of 378.50 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium is sourced from PubChem (CID 6985788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).