butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium

C19H36NO+ — CID 167055850

IUPACbutyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium
SMILESC=C(/C=C\C=C/C)COCC[N+](CC)(CCC)CCCC
InChIInChI=1S/C19H36NO/c1-6-10-12-13-19(5)18-21-17-16-20(9-4,14-8-3)15-11-7-2/h6,10,12-13H,5,7-9,11,14-18H2,1-4H3/q+1/b10-6-,13-12-
InChIKeyQCNVHMULHZWODJ-IEMYJEBPSA-N
MW294.50 g/mol
LogP4.74
Rot. Bonds13

About butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium

butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium (PubChem CID 167055850) has the molecular formula C19H36NO+ and a molecular weight of 294.50 g/mol. Its IUPAC name is butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium.

Molecular Properties

Compound Namebutyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium
PubChem CID167055850
Molecular FormulaC19H36NO+
Molecular Weight294.50 g/mol
Exact Mass294.28
IUPAC Namebutyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium
SMILESC=C(/C=C\C=C/C)COCC[N+](CC)(CCC)CCCC
InChIInChI=1S/C19H36NO/c1-6-10-12-13-19(5)18-21-17-16-20(9-4,14-8-3)15-11-7-2/h6,10,12-13H,5,7-9,11,14-18H2,1-4H3/q+1/b10-6-,13-12-
InChIKeyQCNVHMULHZWODJ-IEMYJEBPSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium?
The IUPAC name of butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium (CID 167055850) is butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium.
What is the SMILES notation for butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium?
The canonical SMILES for butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium is C=C(/C=C\C=C/C)COCC[N+](CC)(CCC)CCCC.
What is the InChIKey of butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium?
The InChIKey is QCNVHMULHZWODJ-IEMYJEBPSA-N. The full InChI is InChI=1S/C19H36NO/c1-6-10-12-13-19(5)18-21-17-16-20(9-4,14-8-3)15-11-7-2/h6,10,12-13H,5,7-9,11,14-18H2,1-4H3/q+1/b10-6-,13-12-.
What are the key properties of butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium?
butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium has a molecular weight of 294.50 g/mol, XLogP of 4.74, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium is sourced from PubChem (CID 167055850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).