N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine

C48H92N8 — CID 6437741

IUPACN'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine
SMILESCCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCC2=NCCN2CCNCCN)C1CCCCCCCC1=NCCN1CCNCCN
InChIInChI=1S/C48H92N8/c1-3-5-7-9-13-19-25-45-43(23-17-8-6-4-2)29-30-44(24-18-12-10-15-21-27-47-53-37-41-55(47)39-35-51-33-31-49)46(45)26-20-14-11-16-22-28-48-54-38-42-56(48)40-36-52-34-32-50/h13,19,29-30,43-46,51-52H,3-12,14-18,20-28,31-42,49-50H2,1-2H3/b19-13+
InChIKeyMXIIKUOLNATQQB-CPNJWEJPSA-N
MW781.32 g/mol
LogP9.50
Rot. Bonds37

About N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine

N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine (PubChem CID 6437741) has the molecular formula C48H92N8 and a molecular weight of 781.32 g/mol. Its IUPAC name is N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine
PubChem CID6437741
Molecular FormulaC48H92N8
Molecular Weight781.32 g/mol
Exact Mass780.74
IUPAC NameN'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine
SMILESCCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCC2=NCCN2CCNCCN)C1CCCCCCCC1=NCCN1CCNCCN
InChIInChI=1S/C48H92N8/c1-3-5-7-9-13-19-25-45-43(23-17-8-6-4-2)29-30-44(24-18-12-10-15-21-27-47-53-37-41-55(47)39-35-51-33-31-49)46(45)26-20-14-11-16-22-28-48-54-38-42-56(48)40-36-52-34-32-50/h13,19,29-30,43-46,51-52H,3-12,14-18,20-28,31-42,49-50H2,1-2H3/b19-13+
InChIKeyMXIIKUOLNATQQB-CPNJWEJPSA-N
XLogP9.50
TPSA107.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.32
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine (CID 6437741) is N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine is CCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCC2=NCCN2CCNCCN)C1CCCCCCCC1=NCCN1CCNCCN.
What is the InChIKey of N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine?
The InChIKey is MXIIKUOLNATQQB-CPNJWEJPSA-N. The full InChI is InChI=1S/C48H92N8/c1-3-5-7-9-13-19-25-45-43(23-17-8-6-4-2)29-30-44(24-18-12-10-15-21-27-47-53-37-41-55(47)39-35-51-33-31-49)46(45)26-20-14-11-16-22-28-48-54-38-42-56(48)40-36-52-34-32-50/h13,19,29-30,43-46,51-52H,3-12,14-18,20-28,31-42,49-50H2,1-2H3/b19-13+.
What are the key properties of N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine?
N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine has a molecular weight of 781.32 g/mol, XLogP of 9.50, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[7-[6-[7-[1-[2-(2-aminoethylamino)ethyl]-4,5-dihydroimidazol-2-yl]heptyl]-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl]-4,5-dihydroimidazol-1-yl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 6437741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).