4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride

C13H28ClNO2 — CID 70693159

IUPAC4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride
SMILESCC[N+](CCCCC(=O)O)(C(C)C)C(C)C.[Cl-]
InChIInChI=1S/C13H27NO2.ClH/c1-6-14(11(2)3,12(4)5)10-8-7-9-13(15)16;/h11-12H,6-10H2,1-5H3;1H
InChIKeyQHRIXECEBKBRNE-UHFFFAOYSA-N
MW265.82 g/mol
LogP-0.10
Rot. Bonds8

About 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride

4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride (PubChem CID 70693159) has the molecular formula C13H28ClNO2 and a molecular weight of 265.82 g/mol. Its IUPAC name is 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride.

Molecular Properties

Compound Name4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride
PubChem CID70693159
Molecular FormulaC13H28ClNO2
Molecular Weight265.82 g/mol
Exact Mass265.18
IUPAC Name4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride
SMILESCC[N+](CCCCC(=O)O)(C(C)C)C(C)C.[Cl-]
InChIInChI=1S/C13H27NO2.ClH/c1-6-14(11(2)3,12(4)5)10-8-7-9-13(15)16;/h11-12H,6-10H2,1-5H3;1H
InChIKeyQHRIXECEBKBRNE-UHFFFAOYSA-N
XLogP-0.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.82
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride?
The IUPAC name of 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride (CID 70693159) is 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride.
What is the SMILES notation for 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride?
The canonical SMILES for 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride is CC[N+](CCCCC(=O)O)(C(C)C)C(C)C.[Cl-].
What is the InChIKey of 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride?
The InChIKey is QHRIXECEBKBRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2.ClH/c1-6-14(11(2)3,12(4)5)10-8-7-9-13(15)16;/h11-12H,6-10H2,1-5H3;1H.
What are the key properties of 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride?
4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride has a molecular weight of 265.82 g/mol, XLogP of -0.10, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-ethyl-di(propan-2-yl)azanium chloride is sourced from PubChem (CID 70693159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).