2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid

C29H31FNO8+ — CID 71766080

IUPAC2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCC(CC[18F])(C(=O)O)C(=O)O)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C29H30FNO8/c1-36-23-6-5-18-13-22-20-15-25-24(38-17-39-25)14-19(20)7-11-31(22)16-21(18)26(23)37-12-4-2-3-8-29(9-10-30,27(32)33)28(34)35/h5-6,13-16H,2-4,7-12,17H2,1H3,(H-,32,33,34,35)/p+1/i30-1
InChIKeyNSRMXWMERQMGRC-IZYGCTIASA-O
MW539.57 g/mol
LogP4.54
Rot. Bonds12

About 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid

2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid (PubChem CID 71766080) has the molecular formula C29H31FNO8+ and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid.

Molecular Properties

Compound Name2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid
PubChem CID71766080
Molecular FormulaC29H31FNO8+
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCC(CC[18F])(C(=O)O)C(=O)O)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C29H30FNO8/c1-36-23-6-5-18-13-22-20-15-25-24(38-17-39-25)14-19(20)7-11-31(22)16-21(18)26(23)37-12-4-2-3-8-29(9-10-30,27(32)33)28(34)35/h5-6,13-16H,2-4,7-12,17H2,1H3,(H-,32,33,34,35)/p+1/i30-1
InChIKeyNSRMXWMERQMGRC-IZYGCTIASA-O
XLogP4.54
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid?
The IUPAC name of 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid (CID 71766080) is 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid.
What is the SMILES notation for 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid?
The canonical SMILES for 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid is COc1ccc2cc3[n+](cc2c1OCCCCCC(CC[18F])(C(=O)O)C(=O)O)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid?
The InChIKey is NSRMXWMERQMGRC-IZYGCTIASA-O. The full InChI is InChI=1S/C29H30FNO8/c1-36-23-6-5-18-13-22-20-15-25-24(38-17-39-25)14-19(20)7-11-31(22)16-21(18)26(23)37-12-4-2-3-8-29(9-10-30,27(32)33)28(34)35/h5-6,13-16H,2-4,7-12,17H2,1H3,(H-,32,33,34,35)/p+1/i30-1.
What are the key properties of 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid?
2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid has a molecular weight of 539.57 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-(18F)fluoroethyl)-2-[5-[(17-methoxy-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-octaen-16-yl)oxy]pentyl]propanedioic acid is sourced from PubChem (CID 71766080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).