(4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate

C16H24N2O2 — CID 88938119

IUPAC(4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate
SMILESC/C=C(/C=[N+](C)/C=C(O)/C(=C\C)/C=N/C)C([O-])=C(C)C
InChIInChI=1S/C16H24N2O2/c1-7-13(9-17-5)15(19)11-18(6)10-14(8-2)16(20)12(3)4/h7-11H,1-6H3,(H-,19,20)/b13-7-,14-8-,15-11-,17-9+,18-10+
InChIKeyUSESHQYSEVGOKR-PUNRKOOYSA-N
MW276.38 g/mol
LogP2.35
Rot. Bonds5

About (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate

(4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate (PubChem CID 88938119) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate.

Molecular Properties

Compound Name(4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate
PubChem CID88938119
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate
SMILESC/C=C(/C=[N+](C)/C=C(O)/C(=C\C)/C=N/C)C([O-])=C(C)C
InChIInChI=1S/C16H24N2O2/c1-7-13(9-17-5)15(19)11-18(6)10-14(8-2)16(20)12(3)4/h7-11H,1-6H3,(H-,19,20)/b13-7-,14-8-,15-11-,17-9+,18-10+
InChIKeyUSESHQYSEVGOKR-PUNRKOOYSA-N
XLogP2.35
TPSA58.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate?
The IUPAC name of (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate (CID 88938119) is (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate.
What is the SMILES notation for (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate?
The canonical SMILES for (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate is C/C=C(/C=[N+](C)/C=C(O)/C(=C\C)/C=N/C)C([O-])=C(C)C.
What is the InChIKey of (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate?
The InChIKey is USESHQYSEVGOKR-PUNRKOOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-7-13(9-17-5)15(19)11-18(6)10-14(8-2)16(20)12(3)4/h7-11H,1-6H3,(H-,19,20)/b13-7-,14-8-,15-11-,17-9+,18-10+.
What are the key properties of (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate?
(4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate has a molecular weight of 276.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate is sourced from PubChem (CID 88938119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).