21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride

C29H28ClNO6 — CID 44571977

IUPAC21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
SMILESCOc1cc(Cc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc(OC)c1.[Cl-]
InChIInChI=1S/C29H28NO6.ClH/c1-31-19-9-17(10-20(13-19)32-2)11-23-21-5-6-25(33-3)29(34-4)24(21)15-30-8-7-18-12-26-27(36-16-35-26)14-22(18)28(23)30;/h5-6,9-10,12-15H,7-8,11,16H2,1-4H3;1H/q+1;/p-1
InChIKeyBWSIJTDBBMJDQC-UHFFFAOYSA-M
MW522.00 g/mol
LogP1.71
Rot. Bonds6

About 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride

21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride (PubChem CID 44571977) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride.

Molecular Properties

Compound Name21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
PubChem CID44571977
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Name21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
SMILESCOc1cc(Cc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc(OC)c1.[Cl-]
InChIInChI=1S/C29H28NO6.ClH/c1-31-19-9-17(10-20(13-19)32-2)11-23-21-5-6-25(33-3)29(34-4)24(21)15-30-8-7-18-12-26-27(36-16-35-26)14-22(18)28(23)30;/h5-6,9-10,12-15H,7-8,11,16H2,1-4H3;1H/q+1;/p-1
InChIKeyBWSIJTDBBMJDQC-UHFFFAOYSA-M
XLogP1.71
TPSA59.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The IUPAC name of 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride (CID 44571977) is 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride.
What is the SMILES notation for 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The canonical SMILES for 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride is COc1cc(Cc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc(OC)c1.[Cl-].
What is the InChIKey of 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
The InChIKey is BWSIJTDBBMJDQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28NO6.ClH/c1-31-19-9-17(10-20(13-19)32-2)11-23-21-5-6-25(33-3)29(34-4)24(21)15-30-8-7-18-12-26-27(36-16-35-26)14-22(18)28(23)30;/h5-6,9-10,12-15H,7-8,11,16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride?
21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride has a molecular weight of 522.00 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[(3,5-dimethoxyphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride is sourced from PubChem (CID 44571977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).