2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride

C8H18Cl2N4 — CID 88665234

IUPAC2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride
SMILESCC=CC(N)=CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C8H16N4.2ClH/c1-2-4-7(9)5-3-6-12-8(10)11;;/h2,4-5H,3,6,9H2,1H3,(H4,10,11,12);2*1H
InChIKeySATZYIPLCZSRHC-UHFFFAOYSA-N
MW241.17 g/mol
LogP0.91
Rot. Bonds4

About 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride

2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride (PubChem CID 88665234) has the molecular formula C8H18Cl2N4 and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride
PubChem CID88665234
Molecular FormulaC8H18Cl2N4
Molecular Weight241.17 g/mol
Exact Mass240.09
IUPAC Name2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride
SMILESCC=CC(N)=CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C8H16N4.2ClH/c1-2-4-7(9)5-3-6-12-8(10)11;;/h2,4-5H,3,6,9H2,1H3,(H4,10,11,12);2*1H
InChIKeySATZYIPLCZSRHC-UHFFFAOYSA-N
XLogP0.91
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 50.91
H-Bond Donors ≤ 53
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride?
The IUPAC name of 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride (CID 88665234) is 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride.
What is the SMILES notation for 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride?
The canonical SMILES for 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride is CC=CC(N)=CCCN=C(N)N.Cl.Cl.
What is the InChIKey of 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride?
The InChIKey is SATZYIPLCZSRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4.2ClH/c1-2-4-7(9)5-3-6-12-8(10)11;;/h2,4-5H,3,6,9H2,1H3,(H4,10,11,12);2*1H.
What are the key properties of 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride?
2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride has a molecular weight of 241.17 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminohepta-3,5-dienyl)guanidine;dihydrochloride is sourced from PubChem (CID 88665234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).