di(propan-2-yl)azanium;heptanoate

C13H29NO2 — CID 87523966

IUPACdi(propan-2-yl)azanium;heptanoate
SMILESCC(C)[NH2+]C(C)C.CCCCCCC(=O)[O-]
InChIInChI=1S/C7H14O2.C6H15N/c1-2-3-4-5-6-7(8)9;1-5(2)7-6(3)4/h2-6H2,1H3,(H,8,9);5-7H,1-4H3
InChIKeyKMZFZXVMYQTFIL-UHFFFAOYSA-N
MW231.38 g/mol
LogP1.07
Rot. Bonds7

About di(propan-2-yl)azanium;heptanoate

di(propan-2-yl)azanium;heptanoate (PubChem CID 87523966) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is di(propan-2-yl)azanium;heptanoate.

Molecular Properties

Compound Namedi(propan-2-yl)azanium;heptanoate
PubChem CID87523966
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Namedi(propan-2-yl)azanium;heptanoate
SMILESCC(C)[NH2+]C(C)C.CCCCCCC(=O)[O-]
InChIInChI=1S/C7H14O2.C6H15N/c1-2-3-4-5-6-7(8)9;1-5(2)7-6(3)4/h2-6H2,1H3,(H,8,9);5-7H,1-4H3
InChIKeyKMZFZXVMYQTFIL-UHFFFAOYSA-N
XLogP1.07
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of di(propan-2-yl)azanium;heptanoate?
The IUPAC name of di(propan-2-yl)azanium;heptanoate (CID 87523966) is di(propan-2-yl)azanium;heptanoate.
What is the SMILES notation for di(propan-2-yl)azanium;heptanoate?
The canonical SMILES for di(propan-2-yl)azanium;heptanoate is CC(C)[NH2+]C(C)C.CCCCCCC(=O)[O-].
What is the InChIKey of di(propan-2-yl)azanium;heptanoate?
The InChIKey is KMZFZXVMYQTFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H15N/c1-2-3-4-5-6-7(8)9;1-5(2)7-6(3)4/h2-6H2,1H3,(H,8,9);5-7H,1-4H3.
What are the key properties of di(propan-2-yl)azanium;heptanoate?
di(propan-2-yl)azanium;heptanoate has a molecular weight of 231.38 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yl)azanium;heptanoate is sourced from PubChem (CID 87523966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).