butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride

C16H35ClN2O2 — CID 173385635

IUPACbutanoate;bis(trimethyl(prop-2-enyl)azanium);chloride
SMILESC=CC[N+](C)(C)C.C=CC[N+](C)(C)C.CCCC(=O)[O-].[Cl-]
InChIInChI=1S/2C6H14N.C4H8O2.ClH/c2*1-5-6-7(2,3)4;1-2-3-4(5)6;/h2*5H,1,6H2,2-4H3;2-3H2,1H3,(H,5,6);1H/q2*+1;;/p-2
InChIKeyIRYRZYAVBPAVKA-UHFFFAOYSA-L
MW322.92 g/mol
LogP-1.70
Rot. Bonds6

About butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride

butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride (PubChem CID 173385635) has the molecular formula C16H35ClN2O2 and a molecular weight of 322.92 g/mol. Its IUPAC name is butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride.

Molecular Properties

Compound Namebutanoate;bis(trimethyl(prop-2-enyl)azanium);chloride
PubChem CID173385635
Molecular FormulaC16H35ClN2O2
Molecular Weight322.92 g/mol
Exact Mass322.24
IUPAC Namebutanoate;bis(trimethyl(prop-2-enyl)azanium);chloride
SMILESC=CC[N+](C)(C)C.C=CC[N+](C)(C)C.CCCC(=O)[O-].[Cl-]
InChIInChI=1S/2C6H14N.C4H8O2.ClH/c2*1-5-6-7(2,3)4;1-2-3-4(5)6;/h2*5H,1,6H2,2-4H3;2-3H2,1H3,(H,5,6);1H/q2*+1;;/p-2
InChIKeyIRYRZYAVBPAVKA-UHFFFAOYSA-L
XLogP-1.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.92
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride?
The IUPAC name of butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride (CID 173385635) is butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride.
What is the SMILES notation for butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride?
The canonical SMILES for butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride is C=CC[N+](C)(C)C.C=CC[N+](C)(C)C.CCCC(=O)[O-].[Cl-].
What is the InChIKey of butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride?
The InChIKey is IRYRZYAVBPAVKA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H14N.C4H8O2.ClH/c2*1-5-6-7(2,3)4;1-2-3-4(5)6;/h2*5H,1,6H2,2-4H3;2-3H2,1H3,(H,5,6);1H/q2*+1;;/p-2.
What are the key properties of butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride?
butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride has a molecular weight of 322.92 g/mol, XLogP of -1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;bis(trimethyl(prop-2-enyl)azanium);chloride is sourced from PubChem (CID 173385635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).