(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate

C39H48N2O4 — CID 14149643

IUPAC(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCCc1ccc(Nc2cc(C(=O)OC3CCC(CCCC)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C39H48N2O4/c1-3-5-7-8-9-10-14-27-17-21-28(22-18-27)41-33-25-32(39(44)45-29-23-19-26(20-24-29)13-6-4-2)36(40)35-34(33)37(42)30-15-11-12-16-31(30)38(35)43/h11-12,15-18,21-22,25-26,29,41H,3-10,13-14,19-20,23-24,40H2,1-2H3
InChIKeyOAQLYWXGEGEYSN-UHFFFAOYSA-N
MW608.82 g/mol
LogP9.60
Rot. Bonds14

About (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate

(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate (PubChem CID 14149643) has the molecular formula C39H48N2O4 and a molecular weight of 608.82 g/mol. Its IUPAC name is (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
PubChem CID14149643
Molecular FormulaC39H48N2O4
Molecular Weight608.82 g/mol
Exact Mass608.36
IUPAC Name(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCCc1ccc(Nc2cc(C(=O)OC3CCC(CCCC)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C39H48N2O4/c1-3-5-7-8-9-10-14-27-17-21-28(22-18-27)41-33-25-32(39(44)45-29-23-19-26(20-24-29)13-6-4-2)36(40)35-34(33)37(42)30-15-11-12-16-31(30)38(35)43/h11-12,15-18,21-22,25-26,29,41H,3-10,13-14,19-20,23-24,40H2,1-2H3
InChIKeyOAQLYWXGEGEYSN-UHFFFAOYSA-N
XLogP9.60
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 90068744
[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate
CID 18635899
(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate
CID 176786544
4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 170778624
2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 172539133
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 14548727
4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
CID 3019955
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione
CID 172539118
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate
CID 176786543

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate (CID 14149643) is (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate is CCCCCCCCc1ccc(Nc2cc(C(=O)OC3CCC(CCCC)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is OAQLYWXGEGEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O4/c1-3-5-7-8-9-10-14-27-17-21-28(22-18-27)41-33-25-32(39(44)45-29-23-19-26(20-24-29)13-6-4-2)36(40)35-34(33)37(42)30-15-11-12-16-31(30)38(35)43/h11-12,15-18,21-22,25-26,29,41H,3-10,13-14,19-20,23-24,40H2,1-2H3.
What are the key properties of (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate?
(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 608.82 g/mol, XLogP of 9.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 14149643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).