2-carboxyethyl-dimethyl-octylazanium perchlorate

C13H28ClNO6 — CID 139824414

IUPAC2-carboxyethyl-dimethyl-octylazanium perchlorate
SMILESCCCCCCCC[N+](C)(C)CCC(=O)O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H27NO2.ClHO4/c1-4-5-6-7-8-9-11-14(2,3)12-10-13(15)16;2-1(3,4)5/h4-12H2,1-3H3;(H,2,3,4,5)
InChIKeyVMPNUPSDPDDUDM-UHFFFAOYSA-N
MW329.82 g/mol
LogP-1.86
Rot. Bonds10

About 2-carboxyethyl-dimethyl-octylazanium perchlorate

2-carboxyethyl-dimethyl-octylazanium perchlorate (PubChem CID 139824414) has the molecular formula C13H28ClNO6 and a molecular weight of 329.82 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-octylazanium perchlorate.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-octylazanium perchlorate
PubChem CID139824414
Molecular FormulaC13H28ClNO6
Molecular Weight329.82 g/mol
Exact Mass329.16
IUPAC Name2-carboxyethyl-dimethyl-octylazanium perchlorate
SMILESCCCCCCCC[N+](C)(C)CCC(=O)O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H27NO2.ClHO4/c1-4-5-6-7-8-9-11-14(2,3)12-10-13(15)16;2-1(3,4)5/h4-12H2,1-3H3;(H,2,3,4,5)
InChIKeyVMPNUPSDPDDUDM-UHFFFAOYSA-N
XLogP-1.86
TPSA129.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-carboxyethyl-dimethyl-octylazanium perchlorate?
The IUPAC name of 2-carboxyethyl-dimethyl-octylazanium perchlorate (CID 139824414) is 2-carboxyethyl-dimethyl-octylazanium perchlorate.
What is the SMILES notation for 2-carboxyethyl-dimethyl-octylazanium perchlorate?
The canonical SMILES for 2-carboxyethyl-dimethyl-octylazanium perchlorate is CCCCCCCC[N+](C)(C)CCC(=O)O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-carboxyethyl-dimethyl-octylazanium perchlorate?
The InChIKey is VMPNUPSDPDDUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2.ClHO4/c1-4-5-6-7-8-9-11-14(2,3)12-10-13(15)16;2-1(3,4)5/h4-12H2,1-3H3;(H,2,3,4,5).
What are the key properties of 2-carboxyethyl-dimethyl-octylazanium perchlorate?
2-carboxyethyl-dimethyl-octylazanium perchlorate has a molecular weight of 329.82 g/mol, XLogP of -1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-octylazanium perchlorate is sourced from PubChem (CID 139824414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).