4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride

C19H27ClN6 — CID 44573482

IUPAC4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H26N6.ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;/h4-11,24-25H,1-3,12-13H2,(H3,20,21)(H3,22,23);1H
InChIKeyPABAFLWAJTVGNY-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.37
Rot. Bonds10

About 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride

4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride (PubChem CID 44573482) has the molecular formula C19H27ClN6 and a molecular weight of 374.92 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride
PubChem CID44573482
Molecular FormulaC19H27ClN6
Molecular Weight374.92 g/mol
Exact Mass374.20
IUPAC Name4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H26N6.ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;/h4-11,24-25H,1-3,12-13H2,(H3,20,21)(H3,22,23);1H
InChIKeyPABAFLWAJTVGNY-UHFFFAOYSA-N
XLogP3.37
TPSA123.80 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.92
LogP ≤ 53.37
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-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride (CID 44573482) is 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride?
The InChIKey is PABAFLWAJTVGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6.ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;/h4-11,24-25H,1-3,12-13H2,(H3,20,21)(H3,22,23);1H.
What are the key properties of 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride?
4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride has a molecular weight of 374.92 g/mol, XLogP of 3.37, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 44573482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).