methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium

C17H34N3+ — CID 174152280

IUPACmethylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium
SMILESC=[N+](CCC)[C@@H](C)CN1CCN(/C(C)=C/CC)C[C@@H]1C
InChIInChI=1S/C17H34N3/c1-7-9-15(3)19-11-12-20(17(5)14-19)13-16(4)18(6)10-8-2/h9,16-17H,6-8,10-14H2,1-5H3/q+1/b15-9+/t16-,17-/m0/s1
InChIKeyGZNYTFFMRSRKQI-NPTTZVSOSA-N
MW280.48 g/mol
LogP2.82
Rot. Bonds7

About methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium

methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium (PubChem CID 174152280) has the molecular formula C17H34N3+ and a molecular weight of 280.48 g/mol. Its IUPAC name is methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium.

Molecular Properties

Compound Namemethylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium
PubChem CID174152280
Molecular FormulaC17H34N3+
Molecular Weight280.48 g/mol
Exact Mass280.27
IUPAC Namemethylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium
SMILESC=[N+](CCC)[C@@H](C)CN1CCN(/C(C)=C/CC)C[C@@H]1C
InChIInChI=1S/C17H34N3/c1-7-9-15(3)19-11-12-20(17(5)14-19)13-16(4)18(6)10-8-2/h9,16-17H,6-8,10-14H2,1-5H3/q+1/b15-9+/t16-,17-/m0/s1
InChIKeyGZNYTFFMRSRKQI-NPTTZVSOSA-N
XLogP2.82
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium?
The IUPAC name of methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium (CID 174152280) is methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium.
What is the SMILES notation for methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium?
The canonical SMILES for methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium is C=[N+](CCC)[C@@H](C)CN1CCN(/C(C)=C/CC)C[C@@H]1C.
What is the InChIKey of methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium?
The InChIKey is GZNYTFFMRSRKQI-NPTTZVSOSA-N. The full InChI is InChI=1S/C17H34N3/c1-7-9-15(3)19-11-12-20(17(5)14-19)13-16(4)18(6)10-8-2/h9,16-17H,6-8,10-14H2,1-5H3/q+1/b15-9+/t16-,17-/m0/s1.
What are the key properties of methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium?
methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium has a molecular weight of 280.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[(2S)-1-[(2S)-2-methyl-4-[(E)-pent-2-en-2-yl]piperazin-1-yl]propan-2-yl]-propylazanium is sourced from PubChem (CID 174152280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).