N'-anthracen-1-yl-N-octadecylmethanediimine

C33H46N2 — CID 11476946

IUPACN'-anthracen-1-yl-N-octadecylmethanediimine
SMILESCCCCCCCCCCCCCCCCCCN=C=Nc1cccc2cc3ccccc3cc12
InChIInChI=1S/C33H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-34-28-35-33-24-20-23-31-26-29-21-17-18-22-30(29)27-32(31)33/h17-18,20-24,26-27H,2-16,19,25H2,1H3
InChIKeyKDCIJARTVKHXLA-UHFFFAOYSA-N
MW470.75 g/mol
LogP11.06
Rot. Bonds18

About N'-anthracen-1-yl-N-octadecylmethanediimine

N'-anthracen-1-yl-N-octadecylmethanediimine (PubChem CID 11476946) has the molecular formula C33H46N2 and a molecular weight of 470.75 g/mol. Its IUPAC name is N'-anthracen-1-yl-N-octadecylmethanediimine.

Molecular Properties

Compound NameN'-anthracen-1-yl-N-octadecylmethanediimine
PubChem CID11476946
Molecular FormulaC33H46N2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC NameN'-anthracen-1-yl-N-octadecylmethanediimine
SMILESCCCCCCCCCCCCCCCCCCN=C=Nc1cccc2cc3ccccc3cc12
InChIInChI=1S/C33H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-34-28-35-33-24-20-23-31-26-29-21-17-18-22-30(29)27-32(31)33/h17-18,20-24,26-27H,2-16,19,25H2,1H3
InChIKeyKDCIJARTVKHXLA-UHFFFAOYSA-N
XLogP11.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-anthracen-1-yl-N-octadecylmethanediimine?
The IUPAC name of N'-anthracen-1-yl-N-octadecylmethanediimine (CID 11476946) is N'-anthracen-1-yl-N-octadecylmethanediimine.
What is the SMILES notation for N'-anthracen-1-yl-N-octadecylmethanediimine?
The canonical SMILES for N'-anthracen-1-yl-N-octadecylmethanediimine is CCCCCCCCCCCCCCCCCCN=C=Nc1cccc2cc3ccccc3cc12.
What is the InChIKey of N'-anthracen-1-yl-N-octadecylmethanediimine?
The InChIKey is KDCIJARTVKHXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-34-28-35-33-24-20-23-31-26-29-21-17-18-22-30(29)27-32(31)33/h17-18,20-24,26-27H,2-16,19,25H2,1H3.
What are the key properties of N'-anthracen-1-yl-N-octadecylmethanediimine?
N'-anthracen-1-yl-N-octadecylmethanediimine has a molecular weight of 470.75 g/mol, XLogP of 11.06, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-anthracen-1-yl-N-octadecylmethanediimine is sourced from PubChem (CID 11476946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).