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

C21H37N3 — CID 10404473

IUPAC1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
SMILES[H]/N=C(\N)N(C/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H37N3/c1-17(2)9-7-11-19(5)13-15-24(21(22)23)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H3,22,23)/b19-13+,20-14+
InChIKeyZEAAMJFQDIQIDJ-IWGRKNQJSA-N
MW331.55 g/mol
LogP5.57
Rot. Bonds10

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

1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine (PubChem CID 10404473) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine.

Molecular Properties

Compound Name1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
PubChem CID10404473
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
SMILES[H]/N=C(\N)N(C/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H37N3/c1-17(2)9-7-11-19(5)13-15-24(21(22)23)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H3,22,23)/b19-13+,20-14+
InChIKeyZEAAMJFQDIQIDJ-IWGRKNQJSA-N
XLogP5.57
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.57
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine?
The IUPAC name of 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine (CID 10404473) is 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine.
What is the SMILES notation for 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine?
The canonical SMILES for 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine is [H]/N=C(\N)N(C/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine?
The InChIKey is ZEAAMJFQDIQIDJ-IWGRKNQJSA-N. The full InChI is InChI=1S/C21H37N3/c1-17(2)9-7-11-19(5)13-15-24(21(22)23)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H3,22,23)/b19-13+,20-14+.
What are the key properties of 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine?
1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine has a molecular weight of 331.55 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine is sourced from PubChem (CID 10404473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).