17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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

C39H40ClNO4 — CID 52944222

IUPAC17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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
SMILESCOc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(C(C)C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C39H40NO4.ClH/c1-24(2)28-10-6-26(7-11-28)18-33-31-14-15-35(41-5)39(42-22-27-8-12-29(13-9-27)25(3)4)34(31)21-40-17-16-30-19-36-37(44-23-43-36)20-32(30)38(33)40;/h6-15,19-21,24-25H,16-18,22-23H2,1-5H3;1H/q+1;/p-1
InChIKeyXLKCYELBGPBROE-UHFFFAOYSA-M
MW622.21 g/mol
LogP5.51
Rot. Bonds8

About 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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

17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 52944222) has the molecular formula C39H40ClNO4 and a molecular weight of 622.21 g/mol. Its IUPAC name is 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 Name17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 CID52944222
Molecular FormulaC39H40ClNO4
Molecular Weight622.21 g/mol
Exact Mass621.26
IUPAC Name17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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
SMILESCOc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(C(C)C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C39H40NO4.ClH/c1-24(2)28-10-6-26(7-11-28)18-33-31-14-15-35(41-5)39(42-22-27-8-12-29(13-9-27)25(3)4)34(31)21-40-17-16-30-19-36-37(44-23-43-36)20-32(30)38(33)40;/h6-15,19-21,24-25H,16-18,22-23H2,1-5H3;1H/q+1;/p-1
InChIKeyXLKCYELBGPBROE-UHFFFAOYSA-M
XLogP5.51
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.21
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 52944222) is 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(C(C)C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 XLKCYELBGPBROE-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H40NO4.ClH/c1-24(2)28-10-6-26(7-11-28)18-33-31-14-15-35(41-5)39(42-22-27-8-12-29(13-9-27)25(3)4)34(31)21-40-17-16-30-19-36-37(44-23-43-36)20-32(30)38(33)40;/h6-15,19-21,24-25H,16-18,22-23H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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?
17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 622.21 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 52944222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).