4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide

C22H32N6 — CID 122182390

IUPAC4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCCCCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H32N6/c23-21(24)17-7-11-19(12-8-17)27-15-5-3-1-2-4-6-16-28-20-13-9-18(10-14-20)22(25)26/h7-14,27-28H,1-6,15-16H2,(H3,23,24)(H3,25,26)
InChIKeyLLWHHVKATILVNJ-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.12
Rot. Bonds13

About 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide

4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide (PubChem CID 122182390) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide
PubChem CID122182390
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCCCCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H32N6/c23-21(24)17-7-11-19(12-8-17)27-15-5-3-1-2-4-6-16-28-20-13-9-18(10-14-20)22(25)26/h7-14,27-28H,1-6,15-16H2,(H3,23,24)(H3,25,26)
InChIKeyLLWHHVKATILVNJ-UHFFFAOYSA-N
XLogP4.12
TPSA123.80 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 54.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide?
The IUPAC name of 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide (CID 122182390) is 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide?
The canonical SMILES for 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCCCCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide?
The InChIKey is LLWHHVKATILVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c23-21(24)17-7-11-19(12-8-17)27-15-5-3-1-2-4-6-16-28-20-13-9-18(10-14-20)22(25)26/h7-14,27-28H,1-6,15-16H2,(H3,23,24)(H3,25,26).
What are the key properties of 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide?
4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide has a molecular weight of 380.54 g/mol, XLogP of 4.12, 13 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-carbamimidoylanilino)octylamino]benzenecarboximidamide is sourced from PubChem (CID 122182390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).