3,4,5-triimino-2-octylcyclopenten-1-amine

C13H22N4 — CID 59755494

IUPAC3,4,5-triimino-2-octylcyclopenten-1-amine
SMILES[H]/N=c1/c(N)c(CCCCCCCC)c(=N/[H])/c1=N\[H]
InChIInChI=1S/C13H22N4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h14,16-17H,2-8,15H2,1H3/b14-10-,16-12+,17-13-
InChIKeyHMICONQPHFNWRS-XEXKTYHWSA-N
MW234.35 g/mol
LogP1.49
Rot. Bonds7

About 3,4,5-triimino-2-octylcyclopenten-1-amine

3,4,5-triimino-2-octylcyclopenten-1-amine (PubChem CID 59755494) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3,4,5-triimino-2-octylcyclopenten-1-amine.

Molecular Properties

Compound Name3,4,5-triimino-2-octylcyclopenten-1-amine
PubChem CID59755494
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3,4,5-triimino-2-octylcyclopenten-1-amine
SMILES[H]/N=c1/c(N)c(CCCCCCCC)c(=N/[H])/c1=N\[H]
InChIInChI=1S/C13H22N4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h14,16-17H,2-8,15H2,1H3/b14-10-,16-12+,17-13-
InChIKeyHMICONQPHFNWRS-XEXKTYHWSA-N
XLogP1.49
TPSA97.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triimino-2-octylcyclopenten-1-amine?
The IUPAC name of 3,4,5-triimino-2-octylcyclopenten-1-amine (CID 59755494) is 3,4,5-triimino-2-octylcyclopenten-1-amine.
What is the SMILES notation for 3,4,5-triimino-2-octylcyclopenten-1-amine?
The canonical SMILES for 3,4,5-triimino-2-octylcyclopenten-1-amine is [H]/N=c1/c(N)c(CCCCCCCC)c(=N/[H])/c1=N\[H].
What is the InChIKey of 3,4,5-triimino-2-octylcyclopenten-1-amine?
The InChIKey is HMICONQPHFNWRS-XEXKTYHWSA-N. The full InChI is InChI=1S/C13H22N4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h14,16-17H,2-8,15H2,1H3/b14-10-,16-12+,17-13-.
What are the key properties of 3,4,5-triimino-2-octylcyclopenten-1-amine?
3,4,5-triimino-2-octylcyclopenten-1-amine has a molecular weight of 234.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triimino-2-octylcyclopenten-1-amine is sourced from PubChem (CID 59755494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).