(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium

C14H30N2O5+2 — CID 87774567

IUPAC(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
SMILESC[N+](C)(C)CC(O)CC(=O)O.C[N+](C)(C)CC=CC(=O)O
InChIInChI=1S/C7H15NO3.C7H13NO2/c1-8(2,3)5-6(9)4-7(10)11;1-8(2,3)6-4-5-7(9)10/h6,9H,4-5H2,1-3H3;4-5H,6H2,1-3H3/p+2
InChIKeyQPBYNNIYIGVNCO-UHFFFAOYSA-P
MW306.40 g/mol
LogP-0.14
Rot. Bonds7

About (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium

(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium (PubChem CID 87774567) has the molecular formula C14H30N2O5+2 and a molecular weight of 306.40 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
PubChem CID87774567
Molecular FormulaC14H30N2O5+2
Molecular Weight306.40 g/mol
Exact Mass306.21
IUPAC Name(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
SMILESC[N+](C)(C)CC(O)CC(=O)O.C[N+](C)(C)CC=CC(=O)O
InChIInChI=1S/C7H15NO3.C7H13NO2/c1-8(2,3)5-6(9)4-7(10)11;1-8(2,3)6-4-5-7(9)10/h6,9H,4-5H2,1-3H3;4-5H,6H2,1-3H3/p+2
InChIKeyQPBYNNIYIGVNCO-UHFFFAOYSA-P
XLogP-0.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
CID 173117652
[3-carboxy-2-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxypropyl]-trimethylazanium
CID 156961845
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
4-(trimethylazaniumyl)but-2-enoate
CID 589

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium (CID 87774567) is (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium is C[N+](C)(C)CC(O)CC(=O)O.C[N+](C)(C)CC=CC(=O)O.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium?
The InChIKey is QPBYNNIYIGVNCO-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H15NO3.C7H13NO2/c1-8(2,3)5-6(9)4-7(10)11;1-8(2,3)6-4-5-7(9)10/h6,9H,4-5H2,1-3H3;4-5H,6H2,1-3H3/p+2.
What are the key properties of (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium?
(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium has a molecular weight of 306.40 g/mol, XLogP of -0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium is sourced from PubChem (CID 87774567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).