(2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide

C13H21N3 — CID 126676681

IUPAC(2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide
SMILESC=C/C(CC(/C=C\C)=C/C)=C(N)\C(N)=N\C
InChIInChI=1S/C13H21N3/c1-5-8-10(6-2)9-11(7-3)12(14)13(15)16-4/h5-8H,3,9,14H2,1-2,4H3,(H2,15,16)/b8-5-,10-6+,12-11-
InChIKeyAECHIJDSQJNXCH-NSBDQXEGSA-N
MW219.33 g/mol
LogP2.28
Rot. Bonds5

About (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide

(2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide (PubChem CID 126676681) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide.

Molecular Properties

Compound Name(2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide
PubChem CID126676681
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide
SMILESC=C/C(CC(/C=C\C)=C/C)=C(N)\C(N)=N\C
InChIInChI=1S/C13H21N3/c1-5-8-10(6-2)9-11(7-3)12(14)13(15)16-4/h5-8H,3,9,14H2,1-2,4H3,(H2,15,16)/b8-5-,10-6+,12-11-
InChIKeyAECHIJDSQJNXCH-NSBDQXEGSA-N
XLogP2.28
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
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 (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide?
The IUPAC name of (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide (CID 126676681) is (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide.
What is the SMILES notation for (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide?
The canonical SMILES for (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide is C=C/C(CC(/C=C\C)=C/C)=C(N)\C(N)=N\C.
What is the InChIKey of (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide?
The InChIKey is AECHIJDSQJNXCH-NSBDQXEGSA-N. The full InChI is InChI=1S/C13H21N3/c1-5-8-10(6-2)9-11(7-3)12(14)13(15)16-4/h5-8H,3,9,14H2,1-2,4H3,(H2,15,16)/b8-5-,10-6+,12-11-.
What are the key properties of (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide?
(2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide has a molecular weight of 219.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z,6Z)-2-amino-3-ethenyl-5-ethylidene-N'-methylocta-2,6-dienimidamide is sourced from PubChem (CID 126676681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).