3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium

C12H25N2O4+ — CID 177069096

IUPAC3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium
SMILESCC(C)(C)NCCC[N+](C)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H24N2O4/c1-12(2,3)13-6-5-7-14(4,8-10(15)16)9-11(17)18/h13H,5-9H2,1-4H3,(H-,15,16,17,18)/p+1
InChIKeyFQVYJRVELKHUEF-UHFFFAOYSA-O
MW261.34 g/mol
LogP0.38
Rot. Bonds8

About 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium

3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium (PubChem CID 177069096) has the molecular formula C12H25N2O4+ and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium.

Molecular Properties

Compound Name3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium
PubChem CID177069096
Molecular FormulaC12H25N2O4+
Molecular Weight261.34 g/mol
Exact Mass261.18
IUPAC Name3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium
SMILESCC(C)(C)NCCC[N+](C)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H24N2O4/c1-12(2,3)13-6-5-7-14(4,8-10(15)16)9-11(17)18/h13H,5-9H2,1-4H3,(H-,15,16,17,18)/p+1
InChIKeyFQVYJRVELKHUEF-UHFFFAOYSA-O
XLogP0.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium?
The IUPAC name of 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium (CID 177069096) is 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium.
What is the SMILES notation for 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium?
The canonical SMILES for 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium is CC(C)(C)NCCC[N+](C)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium?
The InChIKey is FQVYJRVELKHUEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,3)13-6-5-7-14(4,8-10(15)16)9-11(17)18/h13H,5-9H2,1-4H3,(H-,15,16,17,18)/p+1.
What are the key properties of 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium?
3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium has a molecular weight of 261.34 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)propyl-bis(carboxymethyl)-methylazanium is sourced from PubChem (CID 177069096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).