2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium

C12H28N3O2+ — CID 176601656

IUPAC2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium
SMILESCC(C)N(CCNCC[N+](C)(C)C)CC(=O)O
InChIInChI=1S/C12H27N3O2/c1-11(2)14(10-12(16)17)8-6-13-7-9-15(3,4)5/h11,13H,6-10H2,1-5H3/p+1
InChIKeyLNOFPBDJSIBNOI-UHFFFAOYSA-O
MW246.37 g/mol
LogP0.08
Rot. Bonds9

About 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium

2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium (PubChem CID 176601656) has the molecular formula C12H28N3O2+ and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium
PubChem CID176601656
Molecular FormulaC12H28N3O2+
Molecular Weight246.37 g/mol
Exact Mass246.22
IUPAC Name2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium
SMILESCC(C)N(CCNCC[N+](C)(C)C)CC(=O)O
InChIInChI=1S/C12H27N3O2/c1-11(2)14(10-12(16)17)8-6-13-7-9-15(3,4)5/h11,13H,6-10H2,1-5H3/p+1
InChIKeyLNOFPBDJSIBNOI-UHFFFAOYSA-O
XLogP0.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 50.08
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

2-[2-formamidoethyl(propan-2-yl)amino]acetic acid
CID 118297525
2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium
CID 176601730
2-[6-hydroxyhexyl(propan-2-yl)amino]acetic acid
CID 107704478
3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid
CID 157189779
2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 173131186
2-[2-[(2-methylpropan-2-yl)oxy]ethyl-propan-2-ylamino]acetic acid
CID 112590569
2-[2-acetamidoethyl(butan-2-yl)amino]acetic acid
CID 60832957
2-[2-piperidin-1-ylethyl(propan-2-yl)amino]acetic acid
CID 60840141
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl-propan-2-ylamino]acetic acid
CID 104564781
2-[propan-2-yl-[3-(propan-2-ylamino)propanoyl]amino]acetic acid
CID 61162403
N-methyl-N'-[2-[2-(methylamino)ethyl-propan-2-ylamino]ethyl]ethane-1,2-diamine
CID 176601082

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium (CID 176601656) is 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium is CC(C)N(CCNCC[N+](C)(C)C)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium?
The InChIKey is LNOFPBDJSIBNOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H27N3O2/c1-11(2)14(10-12(16)17)8-6-13-7-9-15(3,4)5/h11,13H,6-10H2,1-5H3/p+1.
What are the key properties of 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium?
2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium has a molecular weight of 246.37 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium is sourced from PubChem (CID 176601656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).