16-[(4-tert-butylphenyl)methoxy]-17-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

C40H42ClNO4 — CID 52946664

IUPAC16-[(4-tert-butylphenyl)methoxy]-17-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)C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C40H42NO4.ClH/c1-25(2)28-11-7-26(8-12-28)19-33-31-15-16-35(42-6)39(43-23-27-9-13-30(14-10-27)40(3,4)5)34(31)22-41-18-17-29-20-36-37(45-24-44-36)21-32(29)38(33)41;/h7-16,20-22,25H,17-19,23-24H2,1-6H3;1H/q+1;/p-1
InChIKeyVXGHCKQIRGPWAB-UHFFFAOYSA-M
MW636.23 g/mol
LogP5.68
Rot. Bonds7

About 16-[(4-tert-butylphenyl)methoxy]-17-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

16-[(4-tert-butylphenyl)methoxy]-17-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 52946664) has the molecular formula C40H42ClNO4 and a molecular weight of 636.23 g/mol. Its IUPAC name is 16-[(4-tert-butylphenyl)methoxy]-17-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 Name16-[(4-tert-butylphenyl)methoxy]-17-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 CID52946664
Molecular FormulaC40H42ClNO4
Molecular Weight636.23 g/mol
Exact Mass635.28
IUPAC Name16-[(4-tert-butylphenyl)methoxy]-17-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)C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C40H42NO4.ClH/c1-25(2)28-11-7-26(8-12-28)19-33-31-15-16-35(42-6)39(43-23-27-9-13-30(14-10-27)40(3,4)5)34(31)22-41-18-17-29-20-36-37(45-24-44-36)21-32(29)38(33)41;/h7-16,20-22,25H,17-19,23-24H2,1-6H3;1H/q+1;/p-1
InChIKeyVXGHCKQIRGPWAB-UHFFFAOYSA-M
XLogP5.68
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.23
LogP ≤ 55.68
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 16-[(4-tert-butylphenyl)methoxy]-17-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 16-[(4-tert-butylphenyl)methoxy]-17-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 52946664) is 16-[(4-tert-butylphenyl)methoxy]-17-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 16-[(4-tert-butylphenyl)methoxy]-17-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 16-[(4-tert-butylphenyl)methoxy]-17-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)C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 16-[(4-tert-butylphenyl)methoxy]-17-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 VXGHCKQIRGPWAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H42NO4.ClH/c1-25(2)28-11-7-26(8-12-28)19-33-31-15-16-35(42-6)39(43-23-27-9-13-30(14-10-27)40(3,4)5)34(31)22-41-18-17-29-20-36-37(45-24-44-36)21-32(29)38(33)41;/h7-16,20-22,25H,17-19,23-24H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 16-[(4-tert-butylphenyl)methoxy]-17-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?
16-[(4-tert-butylphenyl)methoxy]-17-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 636.23 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(4-tert-butylphenyl)methoxy]-17-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 52946664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).