2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine

C9H15N3 — CID 118926536

IUPAC2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine
SMILESC=C/C(C)=C\C(=C/C)N=C(N)N
InChIInChI=1S/C9H15N3/c1-4-7(3)6-8(5-2)12-9(10)11/h4-6H,1H2,2-3H3,(H4,10,11,12)/b7-6-,8-5+
InChIKeyYLJHALAXNLTJBN-WNXMRAAYSA-N
MW165.24 g/mol
LogP1.30
Rot. Bonds3

About 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine

2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine (PubChem CID 118926536) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine.

Molecular Properties

Compound Name2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine
PubChem CID118926536
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine
SMILESC=C/C(C)=C\C(=C/C)N=C(N)N
InChIInChI=1S/C9H15N3/c1-4-7(3)6-8(5-2)12-9(10)11/h4-6H,1H2,2-3H3,(H4,10,11,12)/b7-6-,8-5+
InChIKeyYLJHALAXNLTJBN-WNXMRAAYSA-N
XLogP1.30
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.30
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 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2E)-penta-2,4-dien-2-yl]guanidine
CID 58082055
1-(Diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium
CID 59107797
2-[(2E,4Z)-hexa-2,4-dien-3-yl]guanidine
CID 89171592
2-[(3Z)-4-methylhexa-3,5-dien-3-yl]guanidine
CID 89938703
2-(3-Ethenylpenta-2,4-dien-2-yl)guanidine
CID 89938704
2-(4-Ethenylhexa-3,5-dien-3-yl)guanidine
CID 117884210
2-[(2Z)-3-methylpenta-2,4-dien-2-yl]guanidine
CID 117884212
2-(3-Methylidenecyclohexa-1,5-dien-1-yl)guanidine
CID 123179193
N'-[(3Z,5E,6Z)-5-prop-2-enylidenenona-1,3,6,8-tetraen-4-yl]ethanimidamide
CID 130472311
2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine
CID 134502115
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]guanidine
CID 134524774
N'-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]ethanimidamide
CID 138567465

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine?
The IUPAC name of 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine (CID 118926536) is 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine.
What is the SMILES notation for 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine?
The canonical SMILES for 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine is C=C/C(C)=C\C(=C/C)N=C(N)N.
What is the InChIKey of 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine?
The InChIKey is YLJHALAXNLTJBN-WNXMRAAYSA-N. The full InChI is InChI=1S/C9H15N3/c1-4-7(3)6-8(5-2)12-9(10)11/h4-6H,1H2,2-3H3,(H4,10,11,12)/b7-6-,8-5+.
What are the key properties of 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine?
2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine has a molecular weight of 165.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine is sourced from PubChem (CID 118926536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).