butylazanium;butyl carbonate

C9H21NO3 — CID 87175153

IUPACbutylazanium;butyl carbonate
SMILESCCCCOC(=O)[O-].CCCC[NH3+]
InChIInChI=1S/C5H10O3.C4H11N/c1-2-3-4-8-5(6)7;1-2-3-4-5/h2-4H2,1H3,(H,6,7);2-5H2,1H3
InChIKeySCJNFWUKTOYSRT-UHFFFAOYSA-N
MW191.27 g/mol
LogP0.17
Rot. Bonds5

About butylazanium;butyl carbonate

butylazanium;butyl carbonate (PubChem CID 87175153) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is butylazanium;butyl carbonate.

Molecular Properties

Compound Namebutylazanium;butyl carbonate
PubChem CID87175153
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Namebutylazanium;butyl carbonate
SMILESCCCCOC(=O)[O-].CCCC[NH3+]
InChIInChI=1S/C5H10O3.C4H11N/c1-2-3-4-8-5(6)7;1-2-3-4-5/h2-4H2,1H3,(H,6,7);2-5H2,1H3
InChIKeySCJNFWUKTOYSRT-UHFFFAOYSA-N
XLogP0.17
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butylazanium;butyl carbonate?
The IUPAC name of butylazanium;butyl carbonate (CID 87175153) is butylazanium;butyl carbonate.
What is the SMILES notation for butylazanium;butyl carbonate?
The canonical SMILES for butylazanium;butyl carbonate is CCCCOC(=O)[O-].CCCC[NH3+].
What is the InChIKey of butylazanium;butyl carbonate?
The InChIKey is SCJNFWUKTOYSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C4H11N/c1-2-3-4-8-5(6)7;1-2-3-4-5/h2-4H2,1H3,(H,6,7);2-5H2,1H3.
What are the key properties of butylazanium;butyl carbonate?
butylazanium;butyl carbonate has a molecular weight of 191.27 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;butyl carbonate is sourced from PubChem (CID 87175153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).