methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate

C44H48F4N3O12P2+ — CID 71556712

About methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate

methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate (PubChem CID 71556712) has the molecular formula C44H48F4N3O12P2+ and a molecular weight of 948.82 g/mol. Its IUPAC name is methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate
• PubChem CID: 71556712
• Molecular Formula: C44H48F4N3O12P2+
• Molecular Weight: 948.82 g/mol
• Exact Mass: 948.26
• IUPAC Name: methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate
• SMILES: COC(=O)CCCN(C)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1COP(=O)(O)O)CCC[N+]=4C(C)(C)C=C3COP(=O)(O)O
• InChI: InChI=1S/C44H47F4N3O12P2/c1-43(2)18-22(20-61-64(54,55)56)26-16-28-31(32-33(35(46)37(48)36(47)34(32)45)42(53)49(5)13-9-12-30(52)60-6)29-17-27-23(21-62-65(57,58)59)19-44(3,4)51-15-8-11-25(39(27)51)41(29)63-40(28)24-10-7-14-50(43)38(24)26/h16-19H,7-15,20-21H2,1-6H3,(H3-,54,55,56,57,58,59)/p+1
• InChIKey: ZUCLYTCGORTVNI-UHFFFAOYSA-O
• XLogP: 5.38
• TPSA: 195.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.82
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate?

The IUPAC name of methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate (CID 71556712) is methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate.

What is the SMILES notation for methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate?

The canonical SMILES for methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate is COC(=O)CCCN(C)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1COP(=O)(O)O)CCC[N+]=4C(C)(C)C=C3COP(=O)(O)O.

What is the InChIKey of methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate?

The InChIKey is ZUCLYTCGORTVNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H47F4N3O12P2/c1-43(2)18-22(20-61-64(54,55)56)26-16-28-31(32-33(35(46)37(48)36(47)34(32)45)42(53)49(5)13-9-12-30(52)60-6)29-17-27-23(21-62-65(57,58)59)19-44(3,4)51-15-8-11-25(39(27)51)41(29)63-40(28)24-10-7-14-50(43)38(24)26/h16-19H,7-15,20-21H2,1-6H3,(H3-,54,55,56,57,58,59)/p+1.

What are the key properties of methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate?

methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate has a molecular weight of 948.82 g/mol, XLogP of 5.38, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,22,22-tetramethyl-12,20-bis(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoate is sourced from PubChem (CID 71556712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).