2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide

C26H41IN6 — CID 44531634

IUPAC2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCCCCN/C(=N/Cc1ccccc1)NCC.I
InChIInChI=1S/C26H40N6.HI/c1-3-27-25(31-21-23-15-9-7-10-16-23)29-19-13-5-6-14-20-30-26(28-4-2)32-22-24-17-11-8-12-18-24;/h7-12,15-18H,3-6,13-14,19-22H2,1-2H3,(H2,27,29,31)(H2,28,30,32);1H
InChIKeyXWXLPZMRAWVOTG-UHFFFAOYSA-N
MW564.56 g/mol
LogP4.68
Rot. Bonds13

About 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide

2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide (PubChem CID 44531634) has the molecular formula C26H41IN6 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide
PubChem CID44531634
Molecular FormulaC26H41IN6
Molecular Weight564.56 g/mol
Exact Mass564.24
IUPAC Name2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCCCCN/C(=N/Cc1ccccc1)NCC.I
InChIInChI=1S/C26H40N6.HI/c1-3-27-25(31-21-23-15-9-7-10-16-23)29-19-13-5-6-14-20-30-26(28-4-2)32-22-24-17-11-8-12-18-24;/h7-12,15-18H,3-6,13-14,19-22H2,1-2H3,(H2,27,29,31)(H2,28,30,32);1H
InChIKeyXWXLPZMRAWVOTG-UHFFFAOYSA-N
XLogP4.68
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 54.68
H-Bond Donors ≤ 54
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide (CID 44531634) is 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCCCCCN/C(=N/Cc1ccccc1)NCC.I.
What is the InChIKey of 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide?
The InChIKey is XWXLPZMRAWVOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6.HI/c1-3-27-25(31-21-23-15-9-7-10-16-23)29-19-13-5-6-14-20-30-26(28-4-2)32-22-24-17-11-8-12-18-24;/h7-12,15-18H,3-6,13-14,19-22H2,1-2H3,(H2,27,29,31)(H2,28,30,32);1H.
What are the key properties of 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide?
2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide has a molecular weight of 564.56 g/mol, XLogP of 4.68, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 44531634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).