[(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium

C22H36N2O+2 — CID 167523451

IUPAC[(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium
SMILESCCCCC(/C=C\C=[NH2+])=C/OCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C22H35N2O/c1-3-5-11-21-14-10-17-24(19-21)16-7-8-18-25-20-22(12-6-4-2)13-9-15-23/h9-10,13-15,17,19-20,23H,3-8,11-12,16,18H2,1-2H3/q+1/p+1/b13-9-,22-20-,23-15?
InChIKeyXCZGDTGPFRVMOX-OEGLQWHOSA-O
MW344.54 g/mol
LogP3.57
Rot. Bonds14

About [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium

[(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium (PubChem CID 167523451) has the molecular formula C22H36N2O+2 and a molecular weight of 344.54 g/mol. Its IUPAC name is [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium
PubChem CID167523451
Molecular FormulaC22H36N2O+2
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name[(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium
SMILESCCCCC(/C=C\C=[NH2+])=C/OCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C22H35N2O/c1-3-5-11-21-14-10-17-24(19-21)16-7-8-18-25-20-22(12-6-4-2)13-9-15-23/h9-10,13-15,17,19-20,23H,3-8,11-12,16,18H2,1-2H3/q+1/p+1/b13-9-,22-20-,23-15?
InChIKeyXCZGDTGPFRVMOX-OEGLQWHOSA-O
XLogP3.57
TPSA38.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium with MolForge

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Related Compounds

3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
3-butyl-1-octylpyridin-1-ium acetate
CID 171569545
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967

Frequently Asked Questions

What is the IUPAC name of [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium?
The IUPAC name of [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium (CID 167523451) is [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium.
What is the SMILES notation for [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium?
The canonical SMILES for [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium is CCCCC(/C=C\C=[NH2+])=C/OCCCC[n+]1cccc(CCCC)c1.
What is the InChIKey of [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium?
The InChIKey is XCZGDTGPFRVMOX-OEGLQWHOSA-O. The full InChI is InChI=1S/C22H35N2O/c1-3-5-11-21-14-10-17-24(19-21)16-7-8-18-25-20-22(12-6-4-2)13-9-15-23/h9-10,13-15,17,19-20,23H,3-8,11-12,16,18H2,1-2H3/q+1/p+1/b13-9-,22-20-,23-15?.
What are the key properties of [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium?
[(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium has a molecular weight of 344.54 g/mol, XLogP of 3.57, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4Z)-4-[4-(3-butylpyridin-1-ium-1-yl)butoxymethylidene]oct-2-enylidene]azanium is sourced from PubChem (CID 167523451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).