4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride

C21H31ClN6 — CID 90680791

IUPAC4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(C)CCCCCN(C)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H30N6.ClH/c1-26(18-10-6-16(7-11-18)20(22)23)14-4-3-5-15-27(2)19-12-8-17(9-13-19)21(24)25;/h6-13H,3-5,14-15H2,1-2H3,(H3,22,23)(H3,24,25);1H
InChIKeyWUSLSGBMRZZGDU-UHFFFAOYSA-N
MW402.97 g/mol
LogP3.42
Rot. Bonds10

About 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride

4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride (PubChem CID 90680791) has the molecular formula C21H31ClN6 and a molecular weight of 402.97 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride
PubChem CID90680791
Molecular FormulaC21H31ClN6
Molecular Weight402.97 g/mol
Exact Mass402.23
IUPAC Name4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(C)CCCCCN(C)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H30N6.ClH/c1-26(18-10-6-16(7-11-18)20(22)23)14-4-3-5-15-27(2)19-12-8-17(9-13-19)21(24)25;/h6-13H,3-5,14-15H2,1-2H3,(H3,22,23)(H3,24,25);1H
InChIKeyWUSLSGBMRZZGDU-UHFFFAOYSA-N
XLogP3.42
TPSA106.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.42
H-Bond Donors ≤ 54
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-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride (CID 90680791) is 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N(C)CCCCCN(C)c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride?
The InChIKey is WUSLSGBMRZZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.ClH/c1-26(18-10-6-16(7-11-18)20(22)23)14-4-3-5-15-27(2)19-12-8-17(9-13-19)21(24)25;/h6-13H,3-5,14-15H2,1-2H3,(H3,22,23)(H3,24,25);1H.
What are the key properties of 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride?
4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 90680791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).