tris(6-methylheptyl)azanium nitrate

C24H52N2O3 — CID 139777041

IUPACtris(6-methylheptyl)azanium nitrate
SMILESCC(C)CCCCC[NH+](CCCCCC(C)C)CCCCCC(C)C.O=[N+]([O-])[O-]
InChIInChI=1S/C24H51N.NO3/c1-22(2)16-10-7-13-19-25(20-14-8-11-17-23(3)4)21-15-9-12-18-24(5)6;2-1(3)4/h22-24H,7-21H2,1-6H3;/q;-1/p+1
InChIKeySRMVPXFJQDKYJU-UHFFFAOYSA-O
MW416.69 g/mol
LogP6.28
Rot. Bonds18

About tris(6-methylheptyl)azanium nitrate

tris(6-methylheptyl)azanium nitrate (PubChem CID 139777041) has the molecular formula C24H52N2O3 and a molecular weight of 416.69 g/mol. Its IUPAC name is tris(6-methylheptyl)azanium nitrate.

Molecular Properties

Compound Nametris(6-methylheptyl)azanium nitrate
PubChem CID139777041
Molecular FormulaC24H52N2O3
Molecular Weight416.69 g/mol
Exact Mass416.40
IUPAC Nametris(6-methylheptyl)azanium nitrate
SMILESCC(C)CCCCC[NH+](CCCCCC(C)C)CCCCCC(C)C.O=[N+]([O-])[O-]
InChIInChI=1S/C24H51N.NO3/c1-22(2)16-10-7-13-19-25(20-14-8-11-17-23(3)4)21-15-9-12-18-24(5)6;2-1(3)4/h22-24H,7-21H2,1-6H3;/q;-1/p+1
InChIKeySRMVPXFJQDKYJU-UHFFFAOYSA-O
XLogP6.28
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(6-methylheptyl)azanium nitrate?
The IUPAC name of tris(6-methylheptyl)azanium nitrate (CID 139777041) is tris(6-methylheptyl)azanium nitrate.
What is the SMILES notation for tris(6-methylheptyl)azanium nitrate?
The canonical SMILES for tris(6-methylheptyl)azanium nitrate is CC(C)CCCCC[NH+](CCCCCC(C)C)CCCCCC(C)C.O=[N+]([O-])[O-].
What is the InChIKey of tris(6-methylheptyl)azanium nitrate?
The InChIKey is SRMVPXFJQDKYJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H51N.NO3/c1-22(2)16-10-7-13-19-25(20-14-8-11-17-23(3)4)21-15-9-12-18-24(5)6;2-1(3)4/h22-24H,7-21H2,1-6H3;/q;-1/p+1.
What are the key properties of tris(6-methylheptyl)azanium nitrate?
tris(6-methylheptyl)azanium nitrate has a molecular weight of 416.69 g/mol, XLogP of 6.28, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-methylheptyl)azanium nitrate is sourced from PubChem (CID 139777041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).