N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride

C31H49ClN4O2 — CID 44531500

IUPACN'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
SMILESCCCCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCCCC)cc2)cc1.Cl
InChIInChI=1S/C31H48N4O2.ClH/c1-3-5-7-10-22-34-30(32)26-14-18-28(19-15-26)36-24-12-9-13-25-37-29-20-16-27(17-21-29)31(33)35-23-11-8-6-4-2;/h14-21H,3-13,22-25H2,1-2H3,(H2,32,34)(H2,33,35);1H
InChIKeyPXTOURHBUYAMJM-UHFFFAOYSA-N
MW545.21 g/mol
LogP7.31
Rot. Bonds20

About N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride

N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride (PubChem CID 44531500) has the molecular formula C31H49ClN4O2 and a molecular weight of 545.21 g/mol. Its IUPAC name is N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
PubChem CID44531500
Molecular FormulaC31H49ClN4O2
Molecular Weight545.21 g/mol
Exact Mass544.35
IUPAC NameN'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
SMILESCCCCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCCCC)cc2)cc1.Cl
InChIInChI=1S/C31H48N4O2.ClH/c1-3-5-7-10-22-34-30(32)26-14-18-28(19-15-26)36-24-12-9-13-25-37-29-20-16-27(17-21-29)31(33)35-23-11-8-6-4-2;/h14-21H,3-13,22-25H2,1-2H3,(H2,32,34)(H2,33,35);1H
InChIKeyPXTOURHBUYAMJM-UHFFFAOYSA-N
XLogP7.31
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.21
LogP ≤ 57.31
H-Bond Donors ≤ 52
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 N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride (CID 44531500) is N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride is CCCCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCCCC)cc2)cc1.Cl.
What is the InChIKey of N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The InChIKey is PXTOURHBUYAMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O2.ClH/c1-3-5-7-10-22-34-30(32)26-14-18-28(19-15-26)36-24-12-9-13-25-37-29-20-16-27(17-21-29)31(33)35-23-11-8-6-4-2;/h14-21H,3-13,22-25H2,1-2H3,(H2,32,34)(H2,33,35);1H.
What are the key properties of N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride has a molecular weight of 545.21 g/mol, XLogP of 7.31, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexyl-4-[5-[4-(N'-hexylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 44531500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).