2-[6-(pyren-1-ylmethylamino)hexyl]guanidine

C24H28N4 — CID 24749688

IUPAC2-[6-(pyren-1-ylmethylamino)hexyl]guanidine
SMILESNC(N)=NCCCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H28N4/c25-24(26)28-15-4-2-1-3-14-27-16-20-11-10-19-9-8-17-6-5-7-18-12-13-21(20)23(19)22(17)18/h5-13,27H,1-4,14-16H2,(H4,25,26,28)
InChIKeyVYVJDBJUTULZKD-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.51
Rot. Bonds9

About 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine

2-[6-(pyren-1-ylmethylamino)hexyl]guanidine (PubChem CID 24749688) has the molecular formula C24H28N4 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine.

Molecular Properties

Compound Name2-[6-(pyren-1-ylmethylamino)hexyl]guanidine
PubChem CID24749688
Molecular FormulaC24H28N4
Molecular Weight372.52 g/mol
Exact Mass372.23
IUPAC Name2-[6-(pyren-1-ylmethylamino)hexyl]guanidine
SMILESNC(N)=NCCCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H28N4/c25-24(26)28-15-4-2-1-3-14-27-16-20-11-10-19-9-8-17-6-5-7-18-12-13-21(20)23(19)22(17)18/h5-13,27H,1-4,14-16H2,(H4,25,26,28)
InChIKeyVYVJDBJUTULZKD-UHFFFAOYSA-N
XLogP4.51
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.51
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine?
The IUPAC name of 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine (CID 24749688) is 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine.
What is the SMILES notation for 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine?
The canonical SMILES for 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine is NC(N)=NCCCCCCNCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine?
The InChIKey is VYVJDBJUTULZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4/c25-24(26)28-15-4-2-1-3-14-27-16-20-11-10-19-9-8-17-6-5-7-18-12-13-21(20)23(19)22(17)18/h5-13,27H,1-4,14-16H2,(H4,25,26,28).
What are the key properties of 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine?
2-[6-(pyren-1-ylmethylamino)hexyl]guanidine has a molecular weight of 372.52 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(pyren-1-ylmethylamino)hexyl]guanidine is sourced from PubChem (CID 24749688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).