1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium

C18H28N7O3+ — CID 7388237

IUPAC1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCOCCn1nnnc1[C@H](C(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H27N7O3/c1-14(2)17(18-19-20-21-24(18)12-13-28-3)23-10-8-22(9-11-23)15-4-6-16(7-5-15)25(26)27/h4-7,14,17H,8-13H2,1-3H3/p+1/t17-/m0/s1
InChIKeyVSZRKQVLTJTRRN-KRWDZBQOSA-O
MW390.47 g/mol
LogP0.33
Rot. Bonds8

About 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium

1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 7388237) has the molecular formula C18H28N7O3+ and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID7388237
Molecular FormulaC18H28N7O3+
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCOCCn1nnnc1[C@H](C(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H27N7O3/c1-14(2)17(18-19-20-21-24(18)12-13-28-3)23-10-8-22(9-11-23)15-4-6-16(7-5-15)25(26)27/h4-7,14,17H,8-13H2,1-3H3/p+1/t17-/m0/s1
InChIKeyVSZRKQVLTJTRRN-KRWDZBQOSA-O
XLogP0.33
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7388386
1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389259
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3187402
1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7388484
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7140828
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 3209284
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 3209968
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7391473

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium (CID 7388237) is 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium is COCCn1nnnc1[C@H](C(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is VSZRKQVLTJTRRN-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H27N7O3/c1-14(2)17(18-19-20-21-24(18)12-13-28-3)23-10-8-22(9-11-23)15-4-6-16(7-5-15)25(26)27/h4-7,14,17H,8-13H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium?
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 390.47 g/mol, XLogP of 0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7388237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).