4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium

C24H32N5+ — CID 7140417

IUPAC4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
SMILESCC(C)[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H31N5/c1-19(2)23(24-25-26-27-29(24)18-22-11-7-4-8-12-22)28-15-13-21(14-16-28)17-20-9-5-3-6-10-20/h3-12,19,21,23H,13-18H2,1-2H3/p+1/t23-/m0/s1
InChIKeyOADOJOVGDNHLFX-QHCPKHFHSA-O
MW390.56 g/mol
LogP2.96
Rot. Bonds7

About 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium

4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium (PubChem CID 7140417) has the molecular formula C24H32N5+ and a molecular weight of 390.56 g/mol. Its IUPAC name is 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium.

Molecular Properties

Compound Name4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
PubChem CID7140417
Molecular FormulaC24H32N5+
Molecular Weight390.56 g/mol
Exact Mass390.27
IUPAC Name4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
SMILESCC(C)[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H31N5/c1-19(2)23(24-25-26-27-29(24)18-22-11-7-4-8-12-22)28-15-13-21(14-16-28)17-20-9-5-3-6-10-20/h3-12,19,21,23H,13-18H2,1-2H3/p+1/t23-/m0/s1
InChIKeyOADOJOVGDNHLFX-QHCPKHFHSA-O
XLogP2.96
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium with MolForge

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Related Compounds

1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]thiomorpholin-4-ium
CID 7390833
(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium
CID 7140684
1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7396682
1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7397082
1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
4-[(1-benzyltetrazol-5-yl)methyl]piperidine
CID 84709168
2-(1-benzyltetrazol-5-yl)propanoic acid
CID 84695493
1-benzyl-5-[(Z)-hex-3-en-2-yl]tetrazole
CID 163754312

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium?
The IUPAC name of 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium (CID 7140417) is 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium.
What is the SMILES notation for 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium?
The canonical SMILES for 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium is CC(C)[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium?
The InChIKey is OADOJOVGDNHLFX-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H31N5/c1-19(2)23(24-25-26-27-29(24)18-22-11-7-4-8-12-22)28-15-13-21(14-16-28)17-20-9-5-3-6-10-20/h3-12,19,21,23H,13-18H2,1-2H3/p+1/t23-/m0/s1.
What are the key properties of 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium?
4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium has a molecular weight of 390.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium is sourced from PubChem (CID 7140417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).