N-dodecyl-2-icosyl-N-octylanthracen-1-amine

C54H91N — CID 141301585

IUPACN-dodecyl-2-icosyl-N-octylanthracen-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc2cc3ccccc3cc2c1N(CCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C54H91N/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-30-32-35-40-49-43-44-52-47-50-41-36-37-42-51(50)48-53(52)54(49)55(45-38-33-15-12-9-6-3)46-39-34-31-29-19-17-14-11-8-5-2/h36-37,41-44,47-48H,4-35,38-40,45-46H2,1-3H3
InChIKeyOAOTUKZGGNVLJD-UHFFFAOYSA-N
MW754.33 g/mol
LogP18.67
Rot. Bonds38

About N-dodecyl-2-icosyl-N-octylanthracen-1-amine

N-dodecyl-2-icosyl-N-octylanthracen-1-amine (PubChem CID 141301585) has the molecular formula C54H91N and a molecular weight of 754.33 g/mol. Its IUPAC name is N-dodecyl-2-icosyl-N-octylanthracen-1-amine.

Molecular Properties

Compound NameN-dodecyl-2-icosyl-N-octylanthracen-1-amine
PubChem CID141301585
Molecular FormulaC54H91N
Molecular Weight754.33 g/mol
Exact Mass753.72
IUPAC NameN-dodecyl-2-icosyl-N-octylanthracen-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc2cc3ccccc3cc2c1N(CCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C54H91N/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-30-32-35-40-49-43-44-52-47-50-41-36-37-42-51(50)48-53(52)54(49)55(45-38-33-15-12-9-6-3)46-39-34-31-29-19-17-14-11-8-5-2/h36-37,41-44,47-48H,4-35,38-40,45-46H2,1-3H3
InChIKeyOAOTUKZGGNVLJD-UHFFFAOYSA-N
XLogP18.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.33
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecylpentacene
CID 141370235
1-ethenyl-2-heptylanthracene
CID 173321573
1-ethenyl-2-hexylanthracene
CID 18927849
lithium;1-hexylanthracene;hydride
CID 174350658
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
1-hexylbenzo[a]pyrene
CID 139846085
dihydroxy(oxo)phosphanium;1-icosylanthracene
CID 87504793
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
1-octylanthracen-2-amine
CID 87887472
1,2-didecylnaphthalene
CID 22410831
2-decyl-1-methylnaphthalene
CID 154261310

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-2-icosyl-N-octylanthracen-1-amine?
The IUPAC name of N-dodecyl-2-icosyl-N-octylanthracen-1-amine (CID 141301585) is N-dodecyl-2-icosyl-N-octylanthracen-1-amine.
What is the SMILES notation for N-dodecyl-2-icosyl-N-octylanthracen-1-amine?
The canonical SMILES for N-dodecyl-2-icosyl-N-octylanthracen-1-amine is CCCCCCCCCCCCCCCCCCCCc1ccc2cc3ccccc3cc2c1N(CCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-2-icosyl-N-octylanthracen-1-amine?
The InChIKey is OAOTUKZGGNVLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H91N/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-30-32-35-40-49-43-44-52-47-50-41-36-37-42-51(50)48-53(52)54(49)55(45-38-33-15-12-9-6-3)46-39-34-31-29-19-17-14-11-8-5-2/h36-37,41-44,47-48H,4-35,38-40,45-46H2,1-3H3.
What are the key properties of N-dodecyl-2-icosyl-N-octylanthracen-1-amine?
N-dodecyl-2-icosyl-N-octylanthracen-1-amine has a molecular weight of 754.33 g/mol, XLogP of 18.67, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-2-icosyl-N-octylanthracen-1-amine is sourced from PubChem (CID 141301585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).