N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine

C50H79N3 — CID 164543971

IUPACN,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine
SMILESC=C(c1ccccc1C1=C2C=CCC=C2Cc2cc(N(CC)CC)ccc21)N(CC)CCCCCCCCCCCCCCCCCC.CCNCC
InChIInChI=1S/C46H68N2.C4H11N/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35-48(9-4)38(5)42-30-26-27-32-45(42)46-43-31-25-24-29-39(43)36-40-37-41(33-34-44(40)46)47(7-2)8-3;1-3-5-4-2/h25-27,29-34,37H,5-24,28,35-36H2,1-4H3;5H,3-4H2,1-2H3
InChIKeyFRQDVCKCHLMTAQ-UHFFFAOYSA-N
MW722.20 g/mol
LogP13.95
Rot. Bonds26

About N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine

N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine (PubChem CID 164543971) has the molecular formula C50H79N3 and a molecular weight of 722.20 g/mol. Its IUPAC name is N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine.

Molecular Properties

Compound NameN,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine
PubChem CID164543971
Molecular FormulaC50H79N3
Molecular Weight722.20 g/mol
Exact Mass721.63
IUPAC NameN,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine
SMILESC=C(c1ccccc1C1=C2C=CCC=C2Cc2cc(N(CC)CC)ccc21)N(CC)CCCCCCCCCCCCCCCCCC.CCNCC
InChIInChI=1S/C46H68N2.C4H11N/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35-48(9-4)38(5)42-30-26-27-32-45(42)46-43-31-25-24-29-39(43)36-40-37-41(33-34-44(40)46)47(7-2)8-3;1-3-5-4-2/h25-27,29-34,37H,5-24,28,35-36H2,1-4H3;5H,3-4H2,1-2H3
InChIKeyFRQDVCKCHLMTAQ-UHFFFAOYSA-N
XLogP13.95
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.20
LogP ≤ 513.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium
CID 164543988
6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate
CID 89429416
octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate
CID 122227080
2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
CID 142724824
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311
1-[2-[4-(diethylamino)-2-hydroxybenzoyl]phenyl]hexan-1-one
CID 71476305
N,N-diethyl-6-methyl-9H-fluoren-2-amine
CID 67711573
6-(dioctylamino)-3H-2-benzofuran-1-one
CID 56614723
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976
2-bromo-N-dodecyl-N-ethylbenzamide
CID 91728318
N-[[2-[2-(ethylamino)ethyl]phenyl]methyl]-N-methylpentan-1-amine
CID 115463670

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine?
The IUPAC name of N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine (CID 164543971) is N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine.
What is the SMILES notation for N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine?
The canonical SMILES for N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine is C=C(c1ccccc1C1=C2C=CCC=C2Cc2cc(N(CC)CC)ccc21)N(CC)CCCCCCCCCCCCCCCCCC.CCNCC.
What is the InChIKey of N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine?
The InChIKey is FRQDVCKCHLMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2.C4H11N/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35-48(9-4)38(5)42-30-26-27-32-45(42)46-43-31-25-24-29-39(43)36-40-37-41(33-34-44(40)46)47(7-2)8-3;1-3-5-4-2/h25-27,29-34,37H,5-24,28,35-36H2,1-4H3;5H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine?
N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine has a molecular weight of 722.20 g/mol, XLogP of 13.95, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-10-[2-[1-[ethyl(octadecyl)amino]ethenyl]phenyl]-7,9-dihydroanthracen-2-amine;N-ethylethanamine is sourced from PubChem (CID 164543971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).