2-[15-(carboxymethyl)-21-(chloromethoxy)-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

C42H47ClN2O10+2 — CID 86343108

About 2-[15-(carboxymethyl)-21-(chloromethoxy)-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-[15-(carboxymethyl)-21-(chloromethoxy)-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 86343108) has the molecular formula C42H47ClN2O10+2 and a molecular weight of 775.30 g/mol. Its IUPAC name is 2-[15-(carboxymethyl)-21-(chloromethoxy)-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-[15-(carboxymethyl)-21-(chloromethoxy)-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: 86343108
• Molecular Formula: C42H47ClN2O10+2
• Molecular Weight: 775.30 g/mol
• Exact Mass: 774.29
• IUPAC Name: 2-[15-(carboxymethyl)-21-(chloromethoxy)-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: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CC(=O)O)Oc1c(OCCl)c(OC)cc3c1C(C2)[N+](C)(CC(=O)O)CC3
• InChI: InChI=1S/C42H45ClN2O10/c1-44(22-38(46)47)14-12-27-19-34(51-4)36-21-30(27)31(44)16-25-6-9-29(10-7-25)54-35-18-26(8-11-33(35)50-3)17-32-40-28(13-15-45(32,2)23-39(48)49)20-37(52-5)41(53-24-43)42(40)55-36/h6-11,18-21,31-32H,12-17,22-24H2,1-5H3/p+2
• InChIKey: XXYCAJOKXJWZKD-UHFFFAOYSA-P
• XLogP: 6.93
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.30
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[15-(carboxymethyl)-21-(chloromethoxy)-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-[15-(carboxymethyl)-21-(chloromethoxy)-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 86343108) is 2-[15-(carboxymethyl)-21-(chloromethoxy)-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-[15-(carboxymethyl)-21-(chloromethoxy)-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-[15-(carboxymethyl)-21-(chloromethoxy)-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 COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CC(=O)O)Oc1c(OCCl)c(OC)cc3c1C(C2)[N+](C)(CC(=O)O)CC3.

What is the InChIKey of 2-[15-(carboxymethyl)-21-(chloromethoxy)-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 XXYCAJOKXJWZKD-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H45ClN2O10/c1-44(22-38(46)47)14-12-27-19-34(51-4)36-21-30(27)31(44)16-25-6-9-29(10-7-25)54-35-18-26(8-11-33(35)50-3)17-32-40-28(13-15-45(32,2)23-39(48)49)20-37(52-5)41(53-24-43)42(40)55-36/h6-11,18-21,31-32H,12-17,22-24H2,1-5H3/p+2.

What are the key properties of 2-[15-(carboxymethyl)-21-(chloromethoxy)-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-[15-(carboxymethyl)-21-(chloromethoxy)-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 775.30 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-(carboxymethyl)-21-(chloromethoxy)-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 86343108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).