2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine

C16H32N6 — CID 155522914

IUPAC2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCCCCCC/N=C(\N)NCC=C
InChIInChI=1S/C16H32N6/c1-3-11-19-15(17)21-13-9-7-5-6-8-10-14-22-16(18)20-12-4-2/h3-4H,1-2,5-14H2,(H3,17,19,21)(H3,18,20,22)
InChIKeyXMJYREZCNZPGGQ-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.51
Rot. Bonds13

About 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine

2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine (PubChem CID 155522914) has the molecular formula C16H32N6 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine
PubChem CID155522914
Molecular FormulaC16H32N6
Molecular Weight308.47 g/mol
Exact Mass308.27
IUPAC Name2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCCCCCC/N=C(\N)NCC=C
InChIInChI=1S/C16H32N6/c1-3-11-19-15(17)21-13-9-7-5-6-8-10-14-22-16(18)20-12-4-2/h3-4H,1-2,5-14H2,(H3,17,19,21)(H3,18,20,22)
InChIKeyXMJYREZCNZPGGQ-UHFFFAOYSA-N
XLogP1.51
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine 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 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine (CID 155522914) is 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCCCCCCC/N=C(\N)NCC=C.
What is the InChIKey of 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine?
The InChIKey is XMJYREZCNZPGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6/c1-3-11-19-15(17)21-13-9-7-5-6-8-10-14-22-16(18)20-12-4-2/h3-4H,1-2,5-14H2,(H3,17,19,21)(H3,18,20,22).
What are the key properties of 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine?
2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine has a molecular weight of 308.47 g/mol, XLogP of 1.51, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[amino-(prop-2-enylamino)methylidene]amino]octyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 155522914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).