(1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate

C37H36N2O6 — CID 163187979

IUPAC(1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate
SMILESCOc1ccc2cc1Oc1ccc(cc1)Cc1c3c(c([O-])c(OC)cc3cc[n+]1C)Oc1cc3c(cc1OC)CCN(C)[C@@H]3C2
InChIInChI=1S/C37H36N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,13,15,18-21,28H,12,14,16-17H2,1-5H3/t28-/m1/s1
InChIKeyFQLSJTUCUXCUAQ-MUUNZHRXSA-N
MW604.70 g/mol
LogP6.02
Rot. Bonds3

About (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate

(1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate (PubChem CID 163187979) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate.

Molecular Properties

Compound Name(1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate
PubChem CID163187979
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Name(1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate
SMILESCOc1ccc2cc1Oc1ccc(cc1)Cc1c3c(c([O-])c(OC)cc3cc[n+]1C)Oc1cc3c(cc1OC)CCN(C)[C@@H]3C2
InChIInChI=1S/C37H36N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,13,15,18-21,28H,12,14,16-17H2,1-5H3/t28-/m1/s1
InChIKeyFQLSJTUCUXCUAQ-MUUNZHRXSA-N
XLogP6.02
TPSA76.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate?
The IUPAC name of (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate (CID 163187979) is (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate.
What is the SMILES notation for (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate?
The canonical SMILES for (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate is COc1ccc2cc1Oc1ccc(cc1)Cc1c3c(c([O-])c(OC)cc3cc[n+]1C)Oc1cc3c(cc1OC)CCN(C)[C@@H]3C2.
What is the InChIKey of (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate?
The InChIKey is FQLSJTUCUXCUAQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H36N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,13,15,18-21,28H,12,14,16-17H2,1-5H3/t28-/m1/s1.
What are the key properties of (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate?
(1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate has a molecular weight of 604.70 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate is sourced from PubChem (CID 163187979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).