[4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)

C123H133F11N8O15+2 — CID 161002534

About [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)

[4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161002534) has the molecular formula C123H133F11N8O15+2 and a molecular weight of 2173.44 g/mol. Its IUPAC name is [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161002534
• Molecular Formula: C123H133F11N8O15+2
• Molecular Weight: 2173.44 g/mol
• Exact Mass: 2171.98
• IUPAC Name: [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: C.CCN(C(C)C)C(C)C.NCCNCc1ccc(C(=O)c2ccccc2)cc1.O=C(CCCNCc1ccc(C(=O)c2ccccc2)cc1)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1.[2H]CF
• InChI: InChI=1S/C52H51N3O5.C41H34F4N2O5.C16H18N2O.C8H19N.2C2HF3O2.CH3F.CH4/c56-45(17-8-24-53-32-33-18-20-35(21-19-33)49(57)34-11-2-1-3-12-34)36-22-23-39(52(58)59)42(29-36)46-43-30-37-13-4-6-25-54-27-9-15-40(47(37)54)50(43)60-51-41-16-10-28-55-26-7-5-14-38(48(41)55)31-44(46)51;42-30-20-31(43)34(45)39(33(30)44)52-41(50)23-11-12-24(40(48)49)27(19-23)32-28-17-21-7-1-3-13-46-15-5-9-25(35(21)46)37(28)51-38-26-10-6-16-47-14-4-2-8-22(36(26)47)18-29(32)38;17-10-11-18-12-13-6-8-15(9-7-13)16(19)14-4-2-1-3-5-14;1-6-9(7(2)3)8(4)5;2*3-2(4,5)1(6)7;1-2;/h1-3,11-12,18-23,29-31,53H,4-10,13-17,24-28,32H2;11-12,17-20H,1-10,13-16H2;1-9,18H,10-12,17H2;7-8H,6H2,1-5H3;2*(H,6,7);1H3;1H4/p+2/i;;;;;;1D
• InChIKey: OTQMBGPTZCHNRM-IDEIXCOCSA-P
• XLogP: 20.54
• TPSA: 310.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.44
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 161002534) is [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid) is C.CCN(C(C)C)C(C)C.NCCNCc1ccc(C(=O)c2ccccc2)cc1.O=C(CCCNCc1ccc(C(=O)c2ccccc2)cc1)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1.[2H]CF.

What is the InChIKey of [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OTQMBGPTZCHNRM-IDEIXCOCSA-P. The full InChI is InChI=1S/C52H51N3O5.C41H34F4N2O5.C16H18N2O.C8H19N.2C2HF3O2.CH3F.CH4/c56-45(17-8-24-53-32-33-18-20-35(21-19-33)49(57)34-11-2-1-3-12-34)36-22-23-39(52(58)59)42(29-36)46-43-30-37-13-4-6-25-54-27-9-15-40(47(37)54)50(43)60-51-41-16-10-28-55-26-7-5-14-38(48(41)55)31-44(46)51;42-30-20-31(43)34(45)39(33(30)44)52-41(50)23-11-12-24(40(48)49)27(19-23)32-28-17-21-7-1-3-13-46-15-5-9-25(35(21)46)37(28)51-38-26-10-6-16-47-14-4-2-8-22(36(26)47)18-29(32)38;17-10-11-18-12-13-6-8-15(9-7-13)16(19)14-4-2-1-3-5-14;1-6-9(7(2)3)8(4)5;2*3-2(4,5)1(6)7;1-2;/h1-3,11-12,18-23,29-31,53H,4-10,13-17,24-28,32H2;11-12,17-20H,1-10,13-16H2;1-9,18H,10-12,17H2;7-8H,6H2,1-5H3;2*(H,6,7);1H3;1H4/p+2/i;;;;;;1D;.

What are the key properties of [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)?

[4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2173.44 g/mol, XLogP of 20.54, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161002534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).