tris(di(propan-2-yl)azanium);borate

C18H48BN3O3 — CID 140992232

IUPACtris(di(propan-2-yl)azanium);borate
SMILESCC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.[O-]B([O-])[O-]
InChIInChI=1S/3C6H15N.BO3/c3*1-5(2)7-6(3)4;2-1(3)4/h3*5-7H,1-4H3;/q;;;-3/p+3
InChIKeyOXOMVBCARMWUAP-UHFFFAOYSA-Q
MW365.41 g/mol
LogP-2.85
Rot. Bonds6

About tris(di(propan-2-yl)azanium);borate

tris(di(propan-2-yl)azanium);borate (PubChem CID 140992232) has the molecular formula C18H48BN3O3 and a molecular weight of 365.41 g/mol. Its IUPAC name is tris(di(propan-2-yl)azanium);borate.

Molecular Properties

Compound Nametris(di(propan-2-yl)azanium);borate
PubChem CID140992232
Molecular FormulaC18H48BN3O3
Molecular Weight365.41 g/mol
Exact Mass365.38
IUPAC Nametris(di(propan-2-yl)azanium);borate
SMILESCC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.[O-]B([O-])[O-]
InChIInChI=1S/3C6H15N.BO3/c3*1-5(2)7-6(3)4;2-1(3)4/h3*5-7H,1-4H3;/q;;;-3/p+3
InChIKeyOXOMVBCARMWUAP-UHFFFAOYSA-Q
XLogP-2.85
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-2.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(di(propan-2-yl)azanium);borate?
The IUPAC name of tris(di(propan-2-yl)azanium);borate (CID 140992232) is tris(di(propan-2-yl)azanium);borate.
What is the SMILES notation for tris(di(propan-2-yl)azanium);borate?
The canonical SMILES for tris(di(propan-2-yl)azanium);borate is CC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.[O-]B([O-])[O-].
What is the InChIKey of tris(di(propan-2-yl)azanium);borate?
The InChIKey is OXOMVBCARMWUAP-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C6H15N.BO3/c3*1-5(2)7-6(3)4;2-1(3)4/h3*5-7H,1-4H3;/q;;;-3/p+3.
What are the key properties of tris(di(propan-2-yl)azanium);borate?
tris(di(propan-2-yl)azanium);borate has a molecular weight of 365.41 g/mol, XLogP of -2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(di(propan-2-yl)azanium);borate is sourced from PubChem (CID 140992232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).