N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride

C29H45ClN4O2 — CID 44531502

IUPACN'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
SMILESCCCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCCC)cc2)cc1.Cl
InChIInChI=1S/C29H44N4O2.ClH/c1-3-5-8-20-32-28(30)24-12-16-26(17-13-24)34-22-10-7-11-23-35-27-18-14-25(15-19-27)29(31)33-21-9-6-4-2;/h12-19H,3-11,20-23H2,1-2H3,(H2,30,32)(H2,31,33);1H
InChIKeyYFWCISSZEBSYNK-UHFFFAOYSA-N
MW517.16 g/mol
LogP6.53
Rot. Bonds18

About N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride

N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride (PubChem CID 44531502) has the molecular formula C29H45ClN4O2 and a molecular weight of 517.16 g/mol. Its IUPAC name is N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
PubChem CID44531502
Molecular FormulaC29H45ClN4O2
Molecular Weight517.16 g/mol
Exact Mass516.32
IUPAC NameN'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
SMILESCCCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCCC)cc2)cc1.Cl
InChIInChI=1S/C29H44N4O2.ClH/c1-3-5-8-20-32-28(30)24-12-16-26(17-13-24)34-22-10-7-11-23-35-27-18-14-25(15-19-27)29(31)33-21-9-6-4-2;/h12-19H,3-11,20-23H2,1-2H3,(H2,30,32)(H2,31,33);1H
InChIKeyYFWCISSZEBSYNK-UHFFFAOYSA-N
XLogP6.53
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 56.53
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'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride (CID 44531502) is N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride is CCCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCCC)cc2)cc1.Cl.
What is the InChIKey of N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The InChIKey is YFWCISSZEBSYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O2.ClH/c1-3-5-8-20-32-28(30)24-12-16-26(17-13-24)34-22-10-7-11-23-35-27-18-14-25(15-19-27)29(31)33-21-9-6-4-2;/h12-19H,3-11,20-23H2,1-2H3,(H2,30,32)(H2,31,33);1H.
What are the key properties of N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride has a molecular weight of 517.16 g/mol, XLogP of 6.53, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 44531502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).