2-(carboxymethyl)but-3-enyl-trimethylazanium

C9H18NO2+ — CID 91397214

IUPAC2-(carboxymethyl)but-3-enyl-trimethylazanium
SMILESC=CC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-8(6-9(11)12)7-10(2,3)4/h5,8H,1,6-7H2,2-4H3/p+1
InChIKeyQTIDEIILQXTRLM-UHFFFAOYSA-O
MW172.25 g/mol
LogP0.97
Rot. Bonds5

About 2-(carboxymethyl)but-3-enyl-trimethylazanium

2-(carboxymethyl)but-3-enyl-trimethylazanium (PubChem CID 91397214) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(carboxymethyl)but-3-enyl-trimethylazanium.

Molecular Properties

Compound Name2-(carboxymethyl)but-3-enyl-trimethylazanium
PubChem CID91397214
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name2-(carboxymethyl)but-3-enyl-trimethylazanium
SMILESC=CC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-8(6-9(11)12)7-10(2,3)4/h5,8H,1,6-7H2,2-4H3/p+1
InChIKeyQTIDEIILQXTRLM-UHFFFAOYSA-O
XLogP0.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.97
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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Related Compounds

(E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoic acid
CID 20736859
1-methyl-3,4-dihydro-2H-pyridine-4-carboxylic acid
CID 68201392
2-Methyl-6-[methyl(propyl)amino]hex-4-enoic acid
CID 73702731
2-[(Dimethylamino)methyl]pent-4-enoic acid
CID 88770142
[2-(Carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium
CID 91072559
2-[2-(Dimethylamino)ethyl]but-3-enoic acid
CID 130193595
Methyl 2-[2-(dimethylamino)ethyl]but-3-enoate
CID 147005085
Methyl 2-[2-(dimethylamino)ethyl]pent-4-enoate
CID 156463259
[(2S)-2-(carboxymethyl)but-3-enyl]-trimethylazanium
CID 163912454
(E)-3-[[bis(pent-4-en-2-yl)amino]methyl]hex-4-enoic acid
CID 169646697
3-[(Dimethylamino)methyl]-2-methylpent-3-enoic acid
CID 173156735
2-[[Dimethylamino(methyl)amino]methyl]pent-4-enoic acid
CID 175531356

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)but-3-enyl-trimethylazanium?
The IUPAC name of 2-(carboxymethyl)but-3-enyl-trimethylazanium (CID 91397214) is 2-(carboxymethyl)but-3-enyl-trimethylazanium.
What is the SMILES notation for 2-(carboxymethyl)but-3-enyl-trimethylazanium?
The canonical SMILES for 2-(carboxymethyl)but-3-enyl-trimethylazanium is C=CC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of 2-(carboxymethyl)but-3-enyl-trimethylazanium?
The InChIKey is QTIDEIILQXTRLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c1-5-8(6-9(11)12)7-10(2,3)4/h5,8H,1,6-7H2,2-4H3/p+1.
What are the key properties of 2-(carboxymethyl)but-3-enyl-trimethylazanium?
2-(carboxymethyl)but-3-enyl-trimethylazanium has a molecular weight of 172.25 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)but-3-enyl-trimethylazanium is sourced from PubChem (CID 91397214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).