1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione

C42H66N2O2 — CID 67821962

IUPAC1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione
SMILESCCCCCC(CC(CC)CCCC)Nc1ccc(NC(CCCCC)CC(CC)CCCC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C42H66N2O2/c1-7-13-17-23-33(29-31(11-5)21-15-9-3)43-37-27-28-38(40-39(37)41(45)35-25-19-20-26-36(35)42(40)46)44-34(24-18-14-8-2)30-32(12-6)22-16-10-4/h19-20,25-28,31-34,43-44H,7-18,21-24,29-30H2,1-6H3
InChIKeyVKTKTGFYAXPHPJ-UHFFFAOYSA-N
MW631.00 g/mol
LogP12.40
Rot. Bonds24

About 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione

1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione (PubChem CID 67821962) has the molecular formula C42H66N2O2 and a molecular weight of 631.00 g/mol. Its IUPAC name is 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione
PubChem CID67821962
Molecular FormulaC42H66N2O2
Molecular Weight631.00 g/mol
Exact Mass630.51
IUPAC Name1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione
SMILESCCCCCC(CC(CC)CCCC)Nc1ccc(NC(CCCCC)CC(CC)CCCC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C42H66N2O2/c1-7-13-17-23-33(29-31(11-5)21-15-9-3)43-37-27-28-38(40-39(37)41(45)35-25-19-20-26-36(35)42(40)46)44-34(24-18-14-8-2)30-32(12-6)22-16-10-4/h19-20,25-28,31-34,43-44H,7-18,21-24,29-30H2,1-6H3
InChIKeyVKTKTGFYAXPHPJ-UHFFFAOYSA-N
XLogP12.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.00
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione
CID 89487467
1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide
CID 174052624
N,5-diethylpentadecan-7-amine
CID 115806799
2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 89056214
N-undecan-3-ylaniline
CID 171755615
(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide
CID 92692901
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
5-ethyl-N-methyl-1-(2-methylphenyl)nonan-3-amine
CID 105103019
2-(octan-3-ylamino)benzamide
CID 151964869
5,8,10-triethylpentadecane
CID 123791231
N-tridecan-6-ylaniline
CID 151143089
1,4-bis(1-aminoethylamino)anthracene-9,10-dione
CID 68952236

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione (CID 67821962) is 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione is CCCCCC(CC(CC)CCCC)Nc1ccc(NC(CCCCC)CC(CC)CCCC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione?
The InChIKey is VKTKTGFYAXPHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N2O2/c1-7-13-17-23-33(29-31(11-5)21-15-9-3)43-37-27-28-38(40-39(37)41(45)35-25-19-20-26-36(35)42(40)46)44-34(24-18-14-8-2)30-32(12-6)22-16-10-4/h19-20,25-28,31-34,43-44H,7-18,21-24,29-30H2,1-6H3.
What are the key properties of 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione?
1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione has a molecular weight of 631.00 g/mol, XLogP of 12.40, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione is sourced from PubChem (CID 67821962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).