N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine

C48H70N4 — CID 10373896

IUPACN,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine
SMILESc1ccc(C(CNCCCCCCNCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H70N4/c1(3-21-35-49-37-23-5-7-25-39-51-41-47(43-27-13-9-14-28-43)44-29-15-10-16-30-44)2-4-22-36-50-38-24-6-8-26-40-52-42-48(45-31-17-11-18-32-45)46-33-19-12-20-34-46/h9-20,27-34,47-52H,1-8,21-26,35-42H2
InChIKeyNRCHURHJYYUUJQ-UHFFFAOYSA-N
MW703.12 g/mol
LogP10.47
Rot. Bonds31

About N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine

N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine (PubChem CID 10373896) has the molecular formula C48H70N4 and a molecular weight of 703.12 g/mol. Its IUPAC name is N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine
PubChem CID10373896
Molecular FormulaC48H70N4
Molecular Weight703.12 g/mol
Exact Mass702.56
IUPAC NameN,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine
SMILESc1ccc(C(CNCCCCCCNCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H70N4/c1(3-21-35-49-37-23-5-7-25-39-51-41-47(43-27-13-9-14-28-43)44-29-15-10-16-30-44)2-4-22-36-50-38-24-6-8-26-40-52-42-48(45-31-17-11-18-32-45)46-33-19-12-20-34-46/h9-20,27-34,47-52H,1-8,21-26,35-42H2
InChIKeyNRCHURHJYYUUJQ-UHFFFAOYSA-N
XLogP10.47
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.12
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine?
The IUPAC name of N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine (CID 10373896) is N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine is c1ccc(C(CNCCCCCCNCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine?
The InChIKey is NRCHURHJYYUUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N4/c1(3-21-35-49-37-23-5-7-25-39-51-41-47(43-27-13-9-14-28-43)44-29-15-10-16-30-44)2-4-22-36-50-38-24-6-8-26-40-52-42-48(45-31-17-11-18-32-45)46-33-19-12-20-34-46/h9-20,27-34,47-52H,1-8,21-26,35-42H2.
What are the key properties of N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine?
N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine has a molecular weight of 703.12 g/mol, XLogP of 10.47, 31 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine is sourced from PubChem (CID 10373896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).