1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine

C31H53N3 — CID 118711169

IUPAC1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
SMILESCC(C)=CCC/C(C)=C\CN(C/C=C(\C)CCC=C(C)C)/C(N)=N/C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H53N3/c1-25(2)13-10-16-28(7)19-22-33-31(32)34(23-20-29(8)17-11-14-26(3)4)24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3,(H2,32,33)/b28-19+,29-20-,30-21+
InChIKeyYTTUNPLJOUETEY-SIOANQDOSA-N
MW467.79 g/mol
LogP8.68
Rot. Bonds15

About 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine

1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine (PubChem CID 118711169) has the molecular formula C31H53N3 and a molecular weight of 467.79 g/mol. Its IUPAC name is 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine.

Molecular Properties

Compound Name1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
PubChem CID118711169
Molecular FormulaC31H53N3
Molecular Weight467.79 g/mol
Exact Mass467.42
IUPAC Name1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
SMILESCC(C)=CCC/C(C)=C\CN(C/C=C(\C)CCC=C(C)C)/C(N)=N/C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H53N3/c1-25(2)13-10-16-28(7)19-22-33-31(32)34(23-20-29(8)17-11-14-26(3)4)24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3,(H2,32,33)/b28-19+,29-20-,30-21+
InChIKeyYTTUNPLJOUETEY-SIOANQDOSA-N
XLogP8.68
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.79
LogP ≤ 58.68
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine?
The IUPAC name of 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine (CID 118711169) is 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine.
What is the SMILES notation for 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine?
The canonical SMILES for 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine is CC(C)=CCC/C(C)=C\CN(C/C=C(\C)CCC=C(C)C)/C(N)=N/C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine?
The InChIKey is YTTUNPLJOUETEY-SIOANQDOSA-N. The full InChI is InChI=1S/C31H53N3/c1-25(2)13-10-16-28(7)19-22-33-31(32)34(23-20-29(8)17-11-14-26(3)4)24-21-30(9)18-12-15-27(5)6/h13-15,19-21H,10-12,16-18,22-24H2,1-9H3,(H2,32,33)/b28-19+,29-20-,30-21+.
What are the key properties of 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine?
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine has a molecular weight of 467.79 g/mol, XLogP of 8.68, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine is sourced from PubChem (CID 118711169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).