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

C23H41N3 — CID 10021394

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)C/C=C(/C)CCC=C(C)C)N(C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H41N3/c1-19(2)11-9-13-21(5)15-17-25(7)23(24)26(8)18-16-22(6)14-10-12-20(3)4/h11-12,15-16,24H,9-10,13-14,17-18H2,1-8H3/b21-15-,22-16+,24-23+
InChIKeyNQJSPBXUQXWVRB-MCAQPWODSA-N
MW359.60 g/mol
LogP6.17
Rot. Bonds10

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

1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine (PubChem CID 10021394) has the molecular formula C23H41N3 and a molecular weight of 359.60 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine
PubChem CID10021394
Molecular FormulaC23H41N3
Molecular Weight359.60 g/mol
Exact Mass359.33
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)C/C=C(/C)CCC=C(C)C)N(C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H41N3/c1-19(2)11-9-13-21(5)15-17-25(7)23(24)26(8)18-16-22(6)14-10-12-20(3)4/h11-12,15-16,24H,9-10,13-14,17-18H2,1-8H3/b21-15-,22-16+,24-23+
InChIKeyNQJSPBXUQXWVRB-MCAQPWODSA-N
XLogP6.17
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 56.17
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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Related Compounds

nitensidine B
CID 10404473
Nitensidine C
CID 10570471
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,2-bis[(2E)-3,7-dimethylocta-2,6-dienyl]guanidine
CID 118711169
1,3-Bis(3,7-dimethylocta-2,6-dienyl)-1,3-dimethylguanidine
CID 85094923
1,1-Bis(3,7-dimethylocta-2,6-dienyl)guanidine
CID 85133793

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine (CID 10021394) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine is [H]/N=C(\N(C)C/C=C(/C)CCC=C(C)C)N(C)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine?
The InChIKey is NQJSPBXUQXWVRB-MCAQPWODSA-N. The full InChI is InChI=1S/C23H41N3/c1-19(2)11-9-13-21(5)15-17-25(7)23(24)26(8)18-16-22(6)14-10-12-20(3)4/h11-12,15-16,24H,9-10,13-14,17-18H2,1-8H3/b21-15-,22-16+,24-23+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine has a molecular weight of 359.60 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine is sourced from PubChem (CID 10021394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).