(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine

C13H17N3 — CID 142874758

IUPAC(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
SMILESC=C/C(=C\C=C/C)c1nc(=C/C)/c(=C\N)[nH]1
InChIInChI=1S/C13H17N3/c1-4-7-8-10(5-2)13-15-11(6-3)12(9-14)16-13/h4-9H,2,14H2,1,3H3,(H,15,16)/b7-4-,10-8+,11-6+,12-9+
InChIKeyCXPUHDXBVMITGZ-SLNGWWMVSA-N
MW215.30 g/mol
LogP1.05
Rot. Bonds3

About (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine

(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine (PubChem CID 142874758) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine.

Molecular Properties

Compound Name(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
PubChem CID142874758
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
SMILESC=C/C(=C\C=C/C)c1nc(=C/C)/c(=C\N)[nH]1
InChIInChI=1S/C13H17N3/c1-4-7-8-10(5-2)13-15-11(6-3)12(9-14)16-13/h4-9H,2,14H2,1,3H3,(H,15,16)/b7-4-,10-8+,11-6+,12-9+
InChIKeyCXPUHDXBVMITGZ-SLNGWWMVSA-N
XLogP1.05
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine?
The IUPAC name of (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine (CID 142874758) is (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine.
What is the SMILES notation for (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine?
The canonical SMILES for (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine is C=C/C(=C\C=C/C)c1nc(=C/C)/c(=C\N)[nH]1.
What is the InChIKey of (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine?
The InChIKey is CXPUHDXBVMITGZ-SLNGWWMVSA-N. The full InChI is InChI=1S/C13H17N3/c1-4-7-8-10(5-2)13-15-11(6-3)12(9-14)16-13/h4-9H,2,14H2,1,3H3,(H,15,16)/b7-4-,10-8+,11-6+,12-9+.
What are the key properties of (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine?
(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine has a molecular weight of 215.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine is sourced from PubChem (CID 142874758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).