2-N,2-N-dioctadecylanthracene-2,6-diamine

C50H84N2 — CID 139601167

IUPAC2-N,2-N-dioctadecylanthracene-2,6-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc2cc3cc(N)ccc3cc2c1
InChIInChI=1S/C50H84N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-38-36-46-41-47-43-49(51)37-35-45(47)42-48(46)44-50/h35-38,41-44H,3-34,39-40,51H2,1-2H3
InChIKeyKNGKYSFKNGGBSN-UHFFFAOYSA-N
MW713.24 g/mol
LogP16.90
Rot. Bonds35

About 2-N,2-N-dioctadecylanthracene-2,6-diamine

2-N,2-N-dioctadecylanthracene-2,6-diamine (PubChem CID 139601167) has the molecular formula C50H84N2 and a molecular weight of 713.24 g/mol. Its IUPAC name is 2-N,2-N-dioctadecylanthracene-2,6-diamine.

Molecular Properties

Compound Name2-N,2-N-dioctadecylanthracene-2,6-diamine
PubChem CID139601167
Molecular FormulaC50H84N2
Molecular Weight713.24 g/mol
Exact Mass712.66
IUPAC Name2-N,2-N-dioctadecylanthracene-2,6-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc2cc3cc(N)ccc3cc2c1
InChIInChI=1S/C50H84N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-38-36-46-41-47-43-49(51)37-35-45(47)42-48(46)44-50/h35-38,41-44H,3-34,39-40,51H2,1-2H3
InChIKeyKNGKYSFKNGGBSN-UHFFFAOYSA-N
XLogP16.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.24
LogP ≤ 516.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
3-N,3-N-dioctadecylbenzene-1,3,5-triamine
CID 71347082
7-octylanthracen-2-amine
CID 87887056
2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine
CID 150613789
1-[7-(dihexylamino)anthracen-1-yl]propan-1-one
CID 102525740
4-N-(4-aminophenyl)-4-N-dodecylbenzene-1,4-diamine
CID 18942806
4-fluoro-N,N-dioctylaniline
CID 91747748
3-undecylnaphthalene-2,6-diamine
CID 150754371
2-N-butyl-2-N-ethylquinoline-2,6-diamine
CID 43383017
4-[4-(dibutylamino)phenyl]aniline
CID 174369648

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dioctadecylanthracene-2,6-diamine?
The IUPAC name of 2-N,2-N-dioctadecylanthracene-2,6-diamine (CID 139601167) is 2-N,2-N-dioctadecylanthracene-2,6-diamine.
What is the SMILES notation for 2-N,2-N-dioctadecylanthracene-2,6-diamine?
The canonical SMILES for 2-N,2-N-dioctadecylanthracene-2,6-diamine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc2cc3cc(N)ccc3cc2c1.
What is the InChIKey of 2-N,2-N-dioctadecylanthracene-2,6-diamine?
The InChIKey is KNGKYSFKNGGBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-38-36-46-41-47-43-49(51)37-35-45(47)42-48(46)44-50/h35-38,41-44H,3-34,39-40,51H2,1-2H3.
What are the key properties of 2-N,2-N-dioctadecylanthracene-2,6-diamine?
2-N,2-N-dioctadecylanthracene-2,6-diamine has a molecular weight of 713.24 g/mol, XLogP of 16.90, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dioctadecylanthracene-2,6-diamine is sourced from PubChem (CID 139601167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).