(2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide

C13H17N3 — CID 163874947

IUPAC(2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide
SMILESC=C/N=C(N)/C(N=C)=C(\C=C\C)C(=C)C=C
InChIInChI=1S/C13H17N3/c1-6-9-11(10(4)7-2)12(15-5)13(14)16-8-3/h6-9H,2-5H2,1H3,(H2,14,16)/b9-6+,12-11-
InChIKeyPOBMCWPULIPGCM-SUNUYMGGSA-N
MW215.30 g/mol
LogP2.76
Rot. Bonds6

About (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide

(2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide (PubChem CID 163874947) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide.

Molecular Properties

Compound Name(2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide
PubChem CID163874947
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide
SMILESC=C/N=C(N)/C(N=C)=C(\C=C\C)C(=C)C=C
InChIInChI=1S/C13H17N3/c1-6-9-11(10(4)7-2)12(15-5)13(14)16-8-3/h6-9H,2-5H2,1H3,(H2,14,16)/b9-6+,12-11-
InChIKeyPOBMCWPULIPGCM-SUNUYMGGSA-N
XLogP2.76
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide?
The IUPAC name of (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide (CID 163874947) is (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide.
What is the SMILES notation for (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide?
The canonical SMILES for (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide is C=C/N=C(N)/C(N=C)=C(\C=C\C)C(=C)C=C.
What is the InChIKey of (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide?
The InChIKey is POBMCWPULIPGCM-SUNUYMGGSA-N. The full InChI is InChI=1S/C13H17N3/c1-6-9-11(10(4)7-2)12(15-5)13(14)16-8-3/h6-9H,2-5H2,1H3,(H2,14,16)/b9-6+,12-11-.
What are the key properties of (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide?
(2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide has a molecular weight of 215.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-buta-1,3-dien-2-yl-N'-ethenyl-2-(methylideneamino)hexa-2,4-dienimidamide is sourced from PubChem (CID 163874947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).