1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine

C12H23N3 — CID 139324978

IUPAC1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine
SMILES[H]/N=C(\N)N(CCC)C/C(C)=C/C(C)=C\C
InChIInChI=1S/C12H23N3/c1-5-7-15(12(13)14)9-11(4)8-10(3)6-2/h6,8H,5,7,9H2,1-4H3,(H3,13,14)/b10-6-,11-8+
InChIKeyBLIXLWMEEYFXRB-YANFREPOSA-N
MW209.34 g/mol
LogP2.50
Rot. Bonds5

About 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine

1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine (PubChem CID 139324978) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine.

Molecular Properties

Compound Name1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine
PubChem CID139324978
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine
SMILES[H]/N=C(\N)N(CCC)C/C(C)=C/C(C)=C\C
InChIInChI=1S/C12H23N3/c1-5-7-15(12(13)14)9-11(4)8-10(3)6-2/h6,8H,5,7,9H2,1-4H3,(H3,13,14)/b10-6-,11-8+
InChIKeyBLIXLWMEEYFXRB-YANFREPOSA-N
XLogP2.50
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.50
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 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine?
The IUPAC name of 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine (CID 139324978) is 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine.
What is the SMILES notation for 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine?
The canonical SMILES for 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine is [H]/N=C(\N)N(CCC)C/C(C)=C/C(C)=C\C.
What is the InChIKey of 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine?
The InChIKey is BLIXLWMEEYFXRB-YANFREPOSA-N. The full InChI is InChI=1S/C12H23N3/c1-5-7-15(12(13)14)9-11(4)8-10(3)6-2/h6,8H,5,7,9H2,1-4H3,(H3,13,14)/b10-6-,11-8+.
What are the key properties of 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine?
1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine has a molecular weight of 209.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-2,4-dimethylhexa-2,4-dienyl]-1-propylguanidine is sourced from PubChem (CID 139324978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).