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

C32H34NO4+ — CID 52945507

IUPAC17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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
SMILESCCCOc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C32H34NO4/c1-5-14-35-32-27-18-33-13-12-23-16-29-30(37-19-36-29)17-25(23)31(33)26(24(27)10-11-28(32)34-4)15-21-6-8-22(9-7-21)20(2)3/h6-11,16-18,20H,5,12-15,19H2,1-4H3/q+1
InChIKeyXONGEJCFJAAVBP-UHFFFAOYSA-N
MW496.63 g/mol
LogP6.59
Rot. Bonds7

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

17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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 (PubChem CID 52945507) has the molecular formula C32H34NO4+ and a molecular weight of 496.63 g/mol. Its IUPAC name is 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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.

Molecular Properties

Compound Name17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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
PubChem CID52945507
Molecular FormulaC32H34NO4+
Molecular Weight496.63 g/mol
Exact Mass496.25
IUPAC Name17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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
SMILESCCCOc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C32H34NO4/c1-5-14-35-32-27-18-33-13-12-23-16-29-30(37-19-36-29)17-25(23)31(33)26(24(27)10-11-28(32)34-4)15-21-6-8-22(9-7-21)20(2)3/h6-11,16-18,20H,5,12-15,19H2,1-4H3/q+1
InChIKeyXONGEJCFJAAVBP-UHFFFAOYSA-N
XLogP6.59
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.59
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-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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?
The IUPAC name of 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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 (CID 52945507) is 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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.
What is the SMILES notation for 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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?
The canonical SMILES for 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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 is CCCOc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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?
The InChIKey is XONGEJCFJAAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34NO4/c1-5-14-35-32-27-18-33-13-12-23-16-29-30(37-19-36-29)17-25(23)31(33)26(24(27)10-11-28(32)34-4)15-21-6-8-22(9-7-21)20(2)3/h6-11,16-18,20H,5,12-15,19H2,1-4H3/q+1.
What are the key properties of 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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?
17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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 has a molecular weight of 496.63 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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 is sourced from PubChem (CID 52945507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).