(4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate

C168H205N25O24 — CID 159221755

IUPAC(4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(N)cc2N)cc(C(=O)Oc2ccc(N)cc2N)c1.CC(C)(C)c1ccc(C(=O)Oc2ccccc2N)cc1.CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCC(=O)Oc2ccc(N)cc2)C1CCCCCCCC(=O)Oc1ccc(N)cc1.Nc1cc(N)cc(C(=O)Oc2ccc(N)cc2N)c1.Nc1cc(N)cc(C(=O)Oc2ccccc2N)c1.Nc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(N)cc3N)CC2)c(N)c1.Nc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(N)cc3N)c2)c(N)c1.Nc1cccc(OC(=O)c2cc(N)cc(N)c2)c1
InChIInChI=1S/C48H78N2O4.C24H26N4O4.C20H24N4O4.C20H18N4O4.C17H19NO2.C13H14N4O2.2C13H13N3O2/c1-3-5-7-9-13-19-25-45-39(23-17-8-6-4-2)29-30-40(24-18-12-10-15-21-27-47(51)53-43-35-31-41(49)32-36-43)46(45)26-20-14-11-16-22-28-48(52)54-44-37-33-42(50)34-38-44;1-24(2,3)15-9-13(22(29)31-20-6-4-16(25)11-18(20)27)8-14(10-15)23(30)32-21-7-5-17(26)12-19(21)28;21-13-5-7-17(15(23)9-13)27-19(25)11-1-2-12(4-3-11)20(26)28-18-8-6-14(22)10-16(18)24;21-13-4-6-17(15(23)9-13)27-19(25)11-2-1-3-12(8-11)20(26)28-18-7-5-14(22)10-16(18)24;1-17(2,3)13-10-8-12(9-11-13)16(19)20-15-7-5-4-6-14(15)18;14-8-1-2-12(11(17)6-8)19-13(18)7-3-9(15)5-10(16)4-7;14-9-2-1-3-12(7-9)18-13(17)8-4-10(15)6-11(16)5-8;14-9-5-8(6-10(15)7-9)13(17)18-12-4-2-1-3-11(12)16/h31-40,45-46H,3-30,49-50H2,1-2H3;4-12H,25-28H2,1-3H3;5-12H,1-4,21-24H2;1-10H,21-24H2;4-11H,18H2,1-3H3;1-6H,14-17H2;2*1-7H,14-16H2
InChIKeyKRTXDSKWDJMVNW-UHFFFAOYSA-N
MW2958.64 g/mol
LogP30.67
Rot. Bonds50

About (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate

(4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate (PubChem CID 159221755) has the molecular formula C168H205N25O24 and a molecular weight of 2958.64 g/mol. Its IUPAC name is (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate
PubChem CID159221755
Molecular FormulaC168H205N25O24
Molecular Weight2958.64 g/mol
Exact Mass2956.56
IUPAC Name(4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(N)cc2N)cc(C(=O)Oc2ccc(N)cc2N)c1.CC(C)(C)c1ccc(C(=O)Oc2ccccc2N)cc1.CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCC(=O)Oc2ccc(N)cc2)C1CCCCCCCC(=O)Oc1ccc(N)cc1.Nc1cc(N)cc(C(=O)Oc2ccc(N)cc2N)c1.Nc1cc(N)cc(C(=O)Oc2ccccc2N)c1.Nc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(N)cc3N)CC2)c(N)c1.Nc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(N)cc3N)c2)c(N)c1.Nc1cccc(OC(=O)c2cc(N)cc(N)c2)c1
InChIInChI=1S/C48H78N2O4.C24H26N4O4.C20H24N4O4.C20H18N4O4.C17H19NO2.C13H14N4O2.2C13H13N3O2/c1-3-5-7-9-13-19-25-45-39(23-17-8-6-4-2)29-30-40(24-18-12-10-15-21-27-47(51)53-43-35-31-41(49)32-36-43)46(45)26-20-14-11-16-22-28-48(52)54-44-37-33-42(50)34-38-44;1-24(2,3)15-9-13(22(29)31-20-6-4-16(25)11-18(20)27)8-14(10-15)23(30)32-21-7-5-17(26)12-19(21)28;21-13-5-7-17(15(23)9-13)27-19(25)11-1-2-12(4-3-11)20(26)28-18-8-6-14(22)10-16(18)24;21-13-4-6-17(15(23)9-13)27-19(25)11-2-1-3-12(8-11)20(26)28-18-7-5-14(22)10-16(18)24;1-17(2,3)13-10-8-12(9-11-13)16(19)20-15-7-5-4-6-14(15)18;14-8-1-2-12(11(17)6-8)19-13(18)7-3-9(15)5-10(16)4-7;14-9-2-1-3-12(7-9)18-13(17)8-4-10(15)6-11(16)5-8;14-9-5-8(6-10(15)7-9)13(17)18-12-4-2-1-3-11(12)16/h31-40,45-46H,3-30,49-50H2,1-2H3;4-12H,25-28H2,1-3H3;5-12H,1-4,21-24H2;1-10H,21-24H2;4-11H,18H2,1-3H3;1-6H,14-17H2;2*1-7H,14-16H2
InChIKeyKRTXDSKWDJMVNW-UHFFFAOYSA-N
XLogP30.67
TPSA966.10 Ų
H-Bond Donors25
H-Bond Acceptors49
Rotatable Bonds50
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002958.64
LogP ≤ 530.67
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate?
The IUPAC name of (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate (CID 159221755) is (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate.
What is the SMILES notation for (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate?
The canonical SMILES for (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate is CC(C)(C)c1cc(C(=O)Oc2ccc(N)cc2N)cc(C(=O)Oc2ccc(N)cc2N)c1.CC(C)(C)c1ccc(C(=O)Oc2ccccc2N)cc1.CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCC(=O)Oc2ccc(N)cc2)C1CCCCCCCC(=O)Oc1ccc(N)cc1.Nc1cc(N)cc(C(=O)Oc2ccc(N)cc2N)c1.Nc1cc(N)cc(C(=O)Oc2ccccc2N)c1.Nc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(N)cc3N)CC2)c(N)c1.Nc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(N)cc3N)c2)c(N)c1.Nc1cccc(OC(=O)c2cc(N)cc(N)c2)c1.
What is the InChIKey of (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate?
The InChIKey is KRTXDSKWDJMVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N2O4.C24H26N4O4.C20H24N4O4.C20H18N4O4.C17H19NO2.C13H14N4O2.2C13H13N3O2/c1-3-5-7-9-13-19-25-45-39(23-17-8-6-4-2)29-30-40(24-18-12-10-15-21-27-47(51)53-43-35-31-41(49)32-36-43)46(45)26-20-14-11-16-22-28-48(52)54-44-37-33-42(50)34-38-44;1-24(2,3)15-9-13(22(29)31-20-6-4-16(25)11-18(20)27)8-14(10-15)23(30)32-21-7-5-17(26)12-19(21)28;21-13-5-7-17(15(23)9-13)27-19(25)11-1-2-12(4-3-11)20(26)28-18-8-6-14(22)10-16(18)24;21-13-4-6-17(15(23)9-13)27-19(25)11-2-1-3-12(8-11)20(26)28-18-7-5-14(22)10-16(18)24;1-17(2,3)13-10-8-12(9-11-13)16(19)20-15-7-5-4-6-14(15)18;14-8-1-2-12(11(17)6-8)19-13(18)7-3-9(15)5-10(16)4-7;14-9-2-1-3-12(7-9)18-13(17)8-4-10(15)6-11(16)5-8;14-9-5-8(6-10(15)7-9)13(17)18-12-4-2-1-3-11(12)16/h31-40,45-46H,3-30,49-50H2,1-2H3;4-12H,25-28H2,1-3H3;5-12H,1-4,21-24H2;1-10H,21-24H2;4-11H,18H2,1-3H3;1-6H,14-17H2;2*1-7H,14-16H2.
What are the key properties of (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate?
(4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate has a molecular weight of 2958.64 g/mol, XLogP of 30.67, 50 rotatable bonds, 25 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate is sourced from PubChem (CID 159221755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).