dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate

C20H36N2O3 — CID 158759963

IUPACdimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate
SMILESCCCCCCCCCc1cccc(CCC[NH+](C)C)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C20H35N.NO3/c1-4-5-6-7-8-9-10-13-19-14-11-15-20(18-19)16-12-17-21(2)3;2-1(3)4/h11,14-15,18H,4-10,12-13,16-17H2,1-3H3;/q;-1/p+1
InChIKeyRGJAYJAASAFUBU-UHFFFAOYSA-O
MW352.52 g/mol
LogP3.82
Rot. Bonds12

About dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate

dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate (PubChem CID 158759963) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate.

Molecular Properties

Compound Namedimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate
PubChem CID158759963
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Namedimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate
SMILESCCCCCCCCCc1cccc(CCC[NH+](C)C)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C20H35N.NO3/c1-4-5-6-7-8-9-10-13-19-14-11-15-20(18-19)16-12-17-21(2)3;2-1(3)4/h11,14-15,18H,4-10,12-13,16-17H2,1-3H3;/q;-1/p+1
InChIKeyRGJAYJAASAFUBU-UHFFFAOYSA-O
XLogP3.82
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.82
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 dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate?
The IUPAC name of dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate (CID 158759963) is dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate.
What is the SMILES notation for dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate?
The canonical SMILES for dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate is CCCCCCCCCc1cccc(CCC[NH+](C)C)c1.O=[N+]([O-])[O-].
What is the InChIKey of dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate?
The InChIKey is RGJAYJAASAFUBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H35N.NO3/c1-4-5-6-7-8-9-10-13-19-14-11-15-20(18-19)16-12-17-21(2)3;2-1(3)4/h11,14-15,18H,4-10,12-13,16-17H2,1-3H3;/q;-1/p+1.
What are the key properties of dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate?
dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate has a molecular weight of 352.52 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(3-nonylphenyl)propyl]azanium nitrate is sourced from PubChem (CID 158759963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).