[(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium

C15H26NO2+ — CID 12049168

IUPAC[(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H25NO2/c1-6-9-16(10-7-2,11-8-3)14(15(17)18)12-13(4)5/h6-8,13-14H,1-3,9-12H2,4-5H3/p+1/t14-/m0/s1
InChIKeyFTVRTTKXAGMHOY-AWEZNQCLSA-O
MW252.38 g/mol
LogP2.86
Rot. Bonds10

About [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium

[(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium (PubChem CID 12049168) has the molecular formula C15H26NO2+ and a molecular weight of 252.38 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium
PubChem CID12049168
Molecular FormulaC15H26NO2+
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC Name[(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H25NO2/c1-6-9-16(10-7-2,11-8-3)14(15(17)18)12-13(4)5/h6-8,13-14H,1-3,9-12H2,4-5H3/p+1/t14-/m0/s1
InChIKeyFTVRTTKXAGMHOY-AWEZNQCLSA-O
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium?
The IUPAC name of [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium (CID 12049168) is [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium.
What is the SMILES notation for [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium?
The canonical SMILES for [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium is C=CC[N+](CC=C)(CC=C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium?
The InChIKey is FTVRTTKXAGMHOY-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H25NO2/c1-6-9-16(10-7-2,11-8-3)14(15(17)18)12-13(4)5/h6-8,13-14H,1-3,9-12H2,4-5H3/p+1/t14-/m0/s1.
What are the key properties of [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium?
[(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium has a molecular weight of 252.38 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-methylbutyl]-tris(prop-2-enyl)azanium is sourced from PubChem (CID 12049168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).