2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide

C94H102N4O10 — CID 163807936

IUPAC2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)[N+]([O-])(C(C(=O)Nc1ccc(C(C)(C)C)cc1)C(C)C)C5
InChIInChI=1S/C94H102N4O10/c1-52(2)82(84(99)95-61-35-23-55(24-36-61)89(5,6)7)97-86(101)67-48-71(106-64-41-29-58(30-42-64)92(14,15)16)78-76-70(105-63-39-27-57(28-40-63)91(11,12)13)47-54-51-98(104,83(53(3)4)85(100)96-62-37-25-56(26-38-62)90(8,9)10)88(103)69-50-73(108-66-45-33-60(34-46-66)94(20,21)22)77(80(76)74(54)69)79-72(49-68(87(97)102)75(67)81(78)79)107-65-43-31-59(32-44-65)93(17,18)19/h23-50,52-53,82-83H,51H2,1-22H3,(H,95,99)(H,96,100)
InChIKeyNKRDGOKSPQBEGV-UHFFFAOYSA-N
MW1447.87 g/mol
LogP23.58
Rot. Bonds16

About 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide

2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide (PubChem CID 163807936) has the molecular formula C94H102N4O10 and a molecular weight of 1447.87 g/mol. Its IUPAC name is 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide
PubChem CID163807936
Molecular FormulaC94H102N4O10
Molecular Weight1447.87 g/mol
Exact Mass1446.76
IUPAC Name2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)[N+]([O-])(C(C(=O)Nc1ccc(C(C)(C)C)cc1)C(C)C)C5
InChIInChI=1S/C94H102N4O10/c1-52(2)82(84(99)95-61-35-23-55(24-36-61)89(5,6)7)97-86(101)67-48-71(106-64-41-29-58(30-42-64)92(14,15)16)78-76-70(105-63-39-27-57(28-40-63)91(11,12)13)47-54-51-98(104,83(53(3)4)85(100)96-62-37-25-56(26-38-62)90(8,9)10)88(103)69-50-73(108-66-45-33-60(34-46-66)94(20,21)22)77(80(76)74(54)69)79-72(49-68(87(97)102)75(67)81(78)79)107-65-43-31-59(32-44-65)93(17,18)19/h23-50,52-53,82-83H,51H2,1-22H3,(H,95,99)(H,96,100)
InChIKeyNKRDGOKSPQBEGV-UHFFFAOYSA-N
XLogP23.58
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001447.87
LogP ≤ 523.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide?
The IUPAC name of 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide (CID 163807936) is 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide?
The canonical SMILES for 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide is CC(C)C(C(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)[N+]([O-])(C(C(=O)Nc1ccc(C(C)(C)C)cc1)C(C)C)C5.
What is the InChIKey of 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide?
The InChIKey is NKRDGOKSPQBEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H102N4O10/c1-52(2)82(84(99)95-61-35-23-55(24-36-61)89(5,6)7)97-86(101)67-48-71(106-64-41-29-58(30-42-64)92(14,15)16)78-76-70(105-63-39-27-57(28-40-63)91(11,12)13)47-54-51-98(104,83(53(3)4)85(100)96-62-37-25-56(26-38-62)90(8,9)10)88(103)69-50-73(108-66-45-33-60(34-46-66)94(20,21)22)77(80(76)74(54)69)79-72(49-68(87(97)102)75(67)81(78)79)107-65-43-31-59(32-44-65)93(17,18)19/h23-50,52-53,82-83H,51H2,1-22H3,(H,95,99)(H,96,100).
What are the key properties of 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide?
2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide has a molecular weight of 1447.87 g/mol, XLogP of 23.58, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-[1-(4-tert-butylanilino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-oxido-6,8,17-trioxo-7-aza-18-azoniaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(4-tert-butylphenyl)-3-methylbutanamide is sourced from PubChem (CID 163807936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).