2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine

C17H23N3 — CID 134533572

IUPAC2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine
SMILESC=C/C=C\C=C(C=C)\N=C(/N)NC(/C=C\C=C/C)=C/C
InChIInChI=1S/C17H23N3/c1-5-9-11-13-15(7-3)19-17(18)20-16(8-4)14-12-10-6-2/h5-14H,1,3H2,2,4H3,(H3,18,19,20)/b10-6-,11-9-,14-12-,15-13+,16-8+
InChIKeyJHMRYBJONPJYCH-JJRAXIITSA-N
MW269.39 g/mol
LogP3.74
Rot. Bonds7

About 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine

2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine (PubChem CID 134533572) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine.

Molecular Properties

Compound Name2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine
PubChem CID134533572
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine
SMILESC=C/C=C\C=C(C=C)\N=C(/N)NC(/C=C\C=C/C)=C/C
InChIInChI=1S/C17H23N3/c1-5-9-11-13-15(7-3)19-17(18)20-16(8-4)14-12-10-6-2/h5-14H,1,3H2,2,4H3,(H3,18,19,20)/b10-6-,11-9-,14-12-,15-13+,16-8+
InChIKeyJHMRYBJONPJYCH-JJRAXIITSA-N
XLogP3.74
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine?
The IUPAC name of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine (CID 134533572) is 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine.
What is the SMILES notation for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine?
The canonical SMILES for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine is C=C/C=C\C=C(C=C)\N=C(/N)NC(/C=C\C=C/C)=C/C.
What is the InChIKey of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine?
The InChIKey is JHMRYBJONPJYCH-JJRAXIITSA-N. The full InChI is InChI=1S/C17H23N3/c1-5-9-11-13-15(7-3)19-17(18)20-16(8-4)14-12-10-6-2/h5-14H,1,3H2,2,4H3,(H3,18,19,20)/b10-6-,11-9-,14-12-,15-13+,16-8+.
What are the key properties of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine?
2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine has a molecular weight of 269.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine is sourced from PubChem (CID 134533572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).