(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine

C20H29N5 — CID 87675525

IUPAC(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine
SMILESCCCCCCCC/N=C(N)/N=C(\N)Nc1cccc2ccccc12
InChIInChI=1S/C20H29N5/c1-2-3-4-5-6-9-15-23-19(21)25-20(22)24-18-14-10-12-16-11-7-8-13-17(16)18/h7-8,10-14H,2-6,9,15H2,1H3,(H5,21,22,23,24,25)
InChIKeyVAKBZPROHMCLDQ-UHFFFAOYSA-N
MW339.49 g/mol
LogP4.24
Rot. Bonds8

About (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine

(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine (PubChem CID 87675525) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine
PubChem CID87675525
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine
SMILESCCCCCCCC/N=C(N)/N=C(\N)Nc1cccc2ccccc12
InChIInChI=1S/C20H29N5/c1-2-3-4-5-6-9-15-23-19(21)25-20(22)24-18-14-10-12-16-11-7-8-13-17(16)18/h7-8,10-14H,2-6,9,15H2,1H3,(H5,21,22,23,24,25)
InChIKeyVAKBZPROHMCLDQ-UHFFFAOYSA-N
XLogP4.24
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine?
The IUPAC name of (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine (CID 87675525) is (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine.
What is the SMILES notation for (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine?
The canonical SMILES for (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine is CCCCCCCC/N=C(N)/N=C(\N)Nc1cccc2ccccc12.
What is the InChIKey of (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine?
The InChIKey is VAKBZPROHMCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-2-3-4-5-6-9-15-23-19(21)25-20(22)24-18-14-10-12-16-11-7-8-13-17(16)18/h7-8,10-14H,2-6,9,15H2,1H3,(H5,21,22,23,24,25).
What are the key properties of (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine?
(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine has a molecular weight of 339.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine is sourced from PubChem (CID 87675525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).