2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid

C45H54N2O10+2 — CID 86343106

About 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid

2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid (PubChem CID 86343106) has the molecular formula C45H54N2O10+2 and a molecular weight of 782.93 g/mol. Its IUPAC name is 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid.

Molecular Properties

• Compound Name: 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid
• PubChem CID: 86343106
• Molecular Formula: C45H54N2O10+2
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.38
• IUPAC Name: 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid
• SMILES: CCCCOc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[N+](C)(CC(=O)O)C4Cc1ccc(cc1)Oc1cc(ccc1OC)CC3[N+](C)(CC(=O)O)CC2
• InChI: InChI=1S/C45H52N2O10/c1-7-8-19-55-44-40(54-6)24-31-16-18-47(3,27-42(50)51)35-21-29-11-14-36(52-4)38(22-29)56-32-12-9-28(10-13-32)20-34-33-25-39(57-45(44)43(31)35)37(53-5)23-30(33)15-17-46(34,2)26-41(48)49/h9-14,22-25,34-35H,7-8,15-21,26-27H2,1-6H3/p+2
• InChIKey: ZZIATOLQVNAMQH-UHFFFAOYSA-P
• XLogP: 7.53
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid?

The IUPAC name of 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid (CID 86343106) is 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid.

What is the SMILES notation for 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid?

The canonical SMILES for 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid is CCCCOc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[N+](C)(CC(=O)O)C4Cc1ccc(cc1)Oc1cc(ccc1OC)CC3[N+](C)(CC(=O)O)CC2.

What is the InChIKey of 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid?

The InChIKey is ZZIATOLQVNAMQH-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H52N2O10/c1-7-8-19-55-44-40(54-6)24-31-16-18-47(3,27-42(50)51)35-21-29-11-14-36(52-4)38(22-29)56-32-12-9-28(10-13-32)20-34-33-25-39(57-45(44)43(31)35)37(53-5)23-30(33)15-17-46(34,2)26-41(48)49/h9-14,22-25,34-35H,7-8,15-21,26-27H2,1-6H3/p+2.

What are the key properties of 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid?

2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid has a molecular weight of 782.93 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[21-butoxy-15-(carboxymethyl)-9,20,25-trimethoxy-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]acetic acid is sourced from PubChem (CID 86343106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).