(3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium

C12H27N2O3+ — CID 87898833

IUPAC(3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium
SMILESCCCCCOC(C[N+](C)(C)C)C(N)C(=O)O
InChIInChI=1S/C12H26N2O3/c1-5-6-7-8-17-10(9-14(2,3)4)11(13)12(15)16/h10-11H,5-9,13H2,1-4H3/p+1
InChIKeyLIZOUYHWASAMQX-UHFFFAOYSA-O
MW247.36 g/mol
LogP0.68
Rot. Bonds9

About (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium

(3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium (PubChem CID 87898833) has the molecular formula C12H27N2O3+ and a molecular weight of 247.36 g/mol. Its IUPAC name is (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium
PubChem CID87898833
Molecular FormulaC12H27N2O3+
Molecular Weight247.36 g/mol
Exact Mass247.20
IUPAC Name(3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium
SMILESCCCCCOC(C[N+](C)(C)C)C(N)C(=O)O
InChIInChI=1S/C12H26N2O3/c1-5-6-7-8-17-10(9-14(2,3)4)11(13)12(15)16/h10-11H,5-9,13H2,1-4H3/p+1
InChIKeyLIZOUYHWASAMQX-UHFFFAOYSA-O
XLogP0.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
CID 100928868
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
CID 11349254
[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium
CID 10840196
(2S)-2-heptoxypropanoic acid
CID 22301798
2-(1-undecoxyethoxy)acetic acid
CID 122610996
[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride
CID 10622113
2-ethoxy-2-undecoxyacetic acid
CID 122610994
2-ethoxy-2-octoxyacetic acid
CID 122612440
[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
CID 11034440
2-pentoxypropanamide
CID 62900296
2,3-diaminopentanoic acid
CID 22719142

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium?
The IUPAC name of (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium (CID 87898833) is (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium.
What is the SMILES notation for (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium?
The canonical SMILES for (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium is CCCCCOC(C[N+](C)(C)C)C(N)C(=O)O.
What is the InChIKey of (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium?
The InChIKey is LIZOUYHWASAMQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26N2O3/c1-5-6-7-8-17-10(9-14(2,3)4)11(13)12(15)16/h10-11H,5-9,13H2,1-4H3/p+1.
What are the key properties of (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium?
(3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium has a molecular weight of 247.36 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium is sourced from PubChem (CID 87898833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).