17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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

C31H29N4O4+ — CID 54580408

IUPAC17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCn1cc(-c2ccccc2)nn1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C31H29N4O4/c1-36-28-10-9-22-15-27-24-17-30-29(38-20-39-30)16-23(24)11-13-34(27)18-25(22)31(28)37-14-6-5-12-35-19-26(32-33-35)21-7-3-2-4-8-21/h2-4,7-10,15-19H,5-6,11-14,20H2,1H3/q+1
InChIKeyGUPLSJLSLZRHLU-UHFFFAOYSA-N
MW521.60 g/mol
LogP5.21
Rot. Bonds8

About 17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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-16-[4-(4-phenyltriazol-1-yl)butoxy]-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 54580408) has the molecular formula C31H29N4O4+ and a molecular weight of 521.60 g/mol. Its IUPAC name is 17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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-16-[4-(4-phenyltriazol-1-yl)butoxy]-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 CID54580408
Molecular FormulaC31H29N4O4+
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Name17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCn1cc(-c2ccccc2)nn1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C31H29N4O4/c1-36-28-10-9-22-15-27-24-17-30-29(38-20-39-30)16-23(24)11-13-34(27)18-25(22)31(28)37-14-6-5-12-35-19-26(32-33-35)21-7-3-2-4-8-21/h2-4,7-10,15-19H,5-6,11-14,20H2,1H3/q+1
InChIKeyGUPLSJLSLZRHLU-UHFFFAOYSA-N
XLogP5.21
TPSA71.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-phenyltriazol-1-yl)butoxy]-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-16-[4-(4-phenyltriazol-1-yl)butoxy]-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 54580408) is 17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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-16-[4-(4-phenyltriazol-1-yl)butoxy]-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-16-[4-(4-phenyltriazol-1-yl)butoxy]-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 COc1ccc2cc3[n+](cc2c1OCCCCn1cc(-c2ccccc2)nn1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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 GUPLSJLSLZRHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N4O4/c1-36-28-10-9-22-15-27-24-17-30-29(38-20-39-30)16-23(24)11-13-34(27)18-25(22)31(28)37-14-6-5-12-35-19-26(32-33-35)21-7-3-2-4-8-21/h2-4,7-10,15-19H,5-6,11-14,20H2,1H3/q+1.
What are the key properties of 17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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-16-[4-(4-phenyltriazol-1-yl)butoxy]-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 521.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-[4-(4-phenyltriazol-1-yl)butoxy]-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 54580408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).