1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium

C22H35N6O+ — CID 7383579

IUPAC1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H34N6O/c1-3-7-21(22-23-24-25-28(22)19-8-5-4-6-9-19)27-16-14-26(15-17-27)18-10-12-20(29-2)13-11-18/h10-13,19,21H,3-9,14-17H2,1-2H3/p+1/t21-/m1/s1
InChIKeyGWUOZJLEFSACOU-OAQYLSRUSA-O
MW399.56 g/mol
LogP2.43
Rot. Bonds7

About 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 7383579) has the molecular formula C22H35N6O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID7383579
Molecular FormulaC22H35N6O+
Molecular Weight399.56 g/mol
Exact Mass399.29
IUPAC Name1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H34N6O/c1-3-7-21(22-23-24-25-28(22)19-8-5-4-6-9-19)27-16-14-26(15-17-27)18-10-12-20(29-2)13-11-18/h10-13,19,21H,3-9,14-17H2,1-2H3/p+1/t21-/m1/s1
InChIKeyGWUOZJLEFSACOU-OAQYLSRUSA-O
XLogP2.43
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383783
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383798
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7383565
1-[1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 3208545
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7383704
1-[1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 3208679
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 1443256
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)propyl]-4-phenylpiperazin-1-ium
CID 7383550
1-[1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazine
CID 3208700
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6985994
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235
1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-cyclopentylpiperazine-1,4-diium
CID 7383587

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 7383579) is 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium is CCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is GWUOZJLEFSACOU-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H34N6O/c1-3-7-21(22-23-24-25-28(22)19-8-5-4-6-9-19)27-16-14-26(15-17-27)18-10-12-20(29-2)13-11-18/h10-13,19,21H,3-9,14-17H2,1-2H3/p+1/t21-/m1/s1.
What are the key properties of 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 399.56 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7383579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).