ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine

C13H25N3 — CID 144552148

IUPACethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine
SMILESC=C/C=C(C)/C=C(\CC)CN=C(N)N.CC
InChIInChI=1S/C11H19N3.C2H6/c1-4-6-9(3)7-10(5-2)8-14-11(12)13;1-2/h4,6-7H,1,5,8H2,2-3H3,(H4,12,13,14);1-2H3/b9-6+,10-7+;
InChIKeyOCUIVHHOPZHVGB-BHSKDUGMSA-N
MW223.36 g/mol
LogP2.75
Rot. Bonds5

About ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine

ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine (PubChem CID 144552148) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine.

Molecular Properties

Compound Nameethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine
PubChem CID144552148
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Nameethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine
SMILESC=C/C=C(C)/C=C(\CC)CN=C(N)N.CC
InChIInChI=1S/C11H19N3.C2H6/c1-4-6-9(3)7-10(5-2)8-14-11(12)13;1-2/h4,6-7H,1,5,8H2,2-3H3,(H4,12,13,14);1-2H3/b9-6+,10-7+;
InChIKeyOCUIVHHOPZHVGB-BHSKDUGMSA-N
XLogP2.75
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.75
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'}

Analyze ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine?
The IUPAC name of ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine (CID 144552148) is ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine.
What is the SMILES notation for ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine?
The canonical SMILES for ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine is C=C/C=C(C)/C=C(\CC)CN=C(N)N.CC.
What is the InChIKey of ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine?
The InChIKey is OCUIVHHOPZHVGB-BHSKDUGMSA-N. The full InChI is InChI=1S/C11H19N3.C2H6/c1-4-6-9(3)7-10(5-2)8-14-11(12)13;1-2/h4,6-7H,1,5,8H2,2-3H3,(H4,12,13,14);1-2H3/b9-6+,10-7+;.
What are the key properties of ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine?
ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine has a molecular weight of 223.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4E)-2-ethyl-4-methylhepta-2,4,6-trienyl]guanidine is sourced from PubChem (CID 144552148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).