2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate

C66H94N2O10 — CID 86343308

About 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate

2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate (PubChem CID 86343308) has the molecular formula C66H94N2O10 and a molecular weight of 1075.48 g/mol. Its IUPAC name is 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate.

Molecular Properties

• Compound Name: 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate
• PubChem CID: 86343308
• Molecular Formula: C66H94N2O10
• Molecular Weight: 1075.48 g/mol
• Exact Mass: 1074.69
• IUPAC Name: 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate
• SMILES: CCCCCCCCCCCCC(C(=O)[O-])[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(OC)c2O3)CC[N+]1(C)C(CCCCCCCCCCCC)C(=O)[O-]
• InChI: InChI=1S/C66H94N2O10/c1-9-11-13-15-17-19-21-23-25-27-29-53(65(69)70)67(3)39-37-49-44-58(74-6)60-46-52(49)55(67)41-47-31-34-51(35-32-47)77-59-43-48(33-36-57(59)73-5)42-56-62-50(45-61(75-7)63(76-8)64(62)78-60)38-40-68(56,4)54(66(71)72)30-28-26-24-22-20-18-16-14-12-10-2/h31-36,43-46,53-56H,9-30,37-42H2,1-8H3
• InChIKey: DYTPJAUKDPGVDF-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 135.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.48
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate?

The IUPAC name of 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate (CID 86343308) is 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate.

What is the SMILES notation for 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate?

The canonical SMILES for 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate is CCCCCCCCCCCCC(C(=O)[O-])[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(OC)c2O3)CC[N+]1(C)C(CCCCCCCCCCCC)C(=O)[O-].

What is the InChIKey of 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate?

The InChIKey is DYTPJAUKDPGVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94N2O10/c1-9-11-13-15-17-19-21-23-25-27-29-53(65(69)70)67(3)39-37-49-44-58(74-6)60-46-52(49)55(67)41-47-31-34-51(35-32-47)77-59-43-48(33-36-57(59)73-5)42-56-62-50(45-61(75-7)63(76-8)64(62)78-60)38-40-68(56,4)54(66(71)72)30-28-26-24-22-20-18-16-14-12-10-2/h31-36,43-46,53-56H,9-30,37-42H2,1-8H3.

What are the key properties of 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate?

2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate has a molecular weight of 1075.48 g/mol, XLogP of 13.05, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate is sourced from PubChem (CID 86343308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).