1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium

C19H30N3O2+ — CID 7441180

IUPAC1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCC(C)=CCC[C@@H](C)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H29N3O2/c1-16(2)5-4-6-17(3)15-20-11-13-21(14-12-20)18-7-9-19(10-8-18)22(23)24/h5,7-10,17H,4,6,11-15H2,1-3H3/p+1/t17-/m1/s1
InChIKeyLRUBMTXSUMGFGM-QGZVFWFLSA-O
MW332.47 g/mol
LogP2.68
Rot. Bonds7

About 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium

1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 7441180) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID7441180
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCC(C)=CCC[C@@H](C)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H29N3O2/c1-16(2)5-4-6-17(3)15-20-11-13-21(14-12-20)18-7-9-19(10-8-18)22(23)24/h5,7-10,17H,4,6,11-15H2,1-3H3/p+1/t17-/m1/s1
InChIKeyLRUBMTXSUMGFGM-QGZVFWFLSA-O
XLogP2.68
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7085021
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8590828
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol
CID 6943186
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium (CID 7441180) is 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium is CC(C)=CCC[C@@H](C)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is LRUBMTXSUMGFGM-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H29N3O2/c1-16(2)5-4-6-17(3)15-20-11-13-21(14-12-20)18-7-9-19(10-8-18)22(23)24/h5,7-10,17H,4,6,11-15H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium?
1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 332.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7441180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).