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

C21H32N7O2+ — CID 7383565

IUPAC1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H31N7O2/c1-2-6-20(21-22-23-24-27(21)18-7-4-3-5-8-18)26-15-13-25(14-16-26)17-9-11-19(12-10-17)28(29)30/h9-12,18,20H,2-8,13-16H2,1H3/p+1/t20-/m1/s1
InChIKeyFXRXZLMQLAVMRC-HXUWFJFHSA-O
MW414.53 g/mol
LogP2.33
Rot. Bonds7

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

1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 7383565) has the molecular formula C21H32N7O2+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID7383565
Molecular FormulaC21H32N7O2+
Molecular Weight414.53 g/mol
Exact Mass414.26
IUPAC Name1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H31N7O2/c1-2-6-20(21-22-23-24-27(21)18-7-4-3-5-8-18)26-15-13-25(14-16-26)17-9-11-19(12-10-17)28(29)30/h9-12,18,20H,2-8,13-16H2,1H3/p+1/t20-/m1/s1
InChIKeyFXRXZLMQLAVMRC-HXUWFJFHSA-O
XLogP2.33
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383579
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)propyl]-4-phenylpiperazin-1-ium
CID 7383550
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383783
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6985994
1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-cyclopentylpiperazine-1,4-diium
CID 7383587
1-cyclohexyl-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]piperazine-1,4-diium
CID 7383721
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383798
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7383704
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182451
1-[1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 3208545
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium (CID 7383565) is 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium is CCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is FXRXZLMQLAVMRC-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H31N7O2/c1-2-6-20(21-22-23-24-27(21)18-7-4-3-5-8-18)26-15-13-25(14-16-26)17-9-11-19(12-10-17)28(29)30/h9-12,18,20H,2-8,13-16H2,1H3/p+1/t20-/m1/s1.
What are the key properties of 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium?
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 414.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7383565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).