[(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium

C19H34N+ — CID 162436503

IUPAC[(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium
SMILESCC/C=[N+](\C)CC(CC)/C(C)=C/C=C/C=C/CCCC
InChIInChI=1S/C19H34N/c1-6-9-10-11-12-13-14-15-18(4)19(8-3)17-20(5)16-7-2/h11-16,19H,6-10,17H2,1-5H3/q+1/b12-11+,14-13+,18-15+,20-16+
InChIKeySOPOZMASUNVLCA-IQFVDJMESA-N
MW276.49 g/mol
LogP5.38
Rot. Bonds10

About [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium

[(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium (PubChem CID 162436503) has the molecular formula C19H34N+ and a molecular weight of 276.49 g/mol. Its IUPAC name is [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium.

Molecular Properties

Compound Name[(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium
PubChem CID162436503
Molecular FormulaC19H34N+
Molecular Weight276.49 g/mol
Exact Mass276.27
IUPAC Name[(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium
SMILESCC/C=[N+](\C)CC(CC)/C(C)=C/C=C/C=C/CCCC
InChIInChI=1S/C19H34N/c1-6-9-10-11-12-13-14-15-18(4)19(8-3)17-20(5)16-7-2/h11-16,19H,6-10,17H2,1-5H3/q+1/b12-11+,14-13+,18-15+,20-16+
InChIKeySOPOZMASUNVLCA-IQFVDJMESA-N
XLogP5.38
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-N,5-dimethyl-2-prop-2-enylhepta-4,6-dien-1-imine
CID 87160355
(Z,4S,5Z)-5-ethylidene-N,N,4-trimethyl-8-methyliminooct-6-en-1-amine
CID 89839678
N-butyl-2,6-dimethyl-10-methylidenedodeca-3,6,11-trien-1-imine
CID 91464755
Ethyl-methyl-(2-methyl-6-methylideneocta-4,7-dienylidene)azanium
CID 123231309
N,4,9-trimethyl-N-(4-methyl-5-methyliminopentan-2-yl)deca-3,5-dien-1-amine
CID 123797413
N-[(Z,2E)-5-methyl-2-pentylideneoct-3-enyl]pentan-1-imine
CID 130183025
N-[(5E)-3,7-dimethylocta-5,7-dienyl]ethanimine
CID 132029852
(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine
CID 135294770
(3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine
CID 142880270
ethane;(2E)-2-ethylidene-N-[(3Z,4Z)-3-(2-methylpropylidene)hepta-4,6-dienyl]hex-5-en-1-imine
CID 145042712
[(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane
CID 145169163
(2E,5Z)-3-ethyl-N-(2-methylbutyl)-4-methylideneocta-2,5,7-trien-1-imine
CID 166864652

Frequently Asked Questions

What is the IUPAC name of [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium?
The IUPAC name of [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium (CID 162436503) is [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium.
What is the SMILES notation for [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium?
The canonical SMILES for [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium is CC/C=[N+](\C)CC(CC)/C(C)=C/C=C/C=C/CCCC.
What is the InChIKey of [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium?
The InChIKey is SOPOZMASUNVLCA-IQFVDJMESA-N. The full InChI is InChI=1S/C19H34N/c1-6-9-10-11-12-13-14-15-18(4)19(8-3)17-20(5)16-7-2/h11-16,19H,6-10,17H2,1-5H3/q+1/b12-11+,14-13+,18-15+,20-16+.
What are the key properties of [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium?
[(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium has a molecular weight of 276.49 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E,7E)-2-ethyl-3-methyldodeca-3,5,7-trienyl]-methyl-propylideneazanium is sourced from PubChem (CID 162436503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).