16-heptoxy-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-octaene

C26H30NO4+ — CID 70681247

IUPAC16-heptoxy-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-octaene
SMILESCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C26H30NO4/c1-3-4-5-6-7-12-29-26-21-16-27-11-10-19-14-24-25(31-17-30-24)15-20(19)22(27)13-18(21)8-9-23(26)28-2/h8-9,13-16H,3-7,10-12,17H2,1-2H3/q+1
InChIKeyXBPONGZKMZQKBB-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.44
Rot. Bonds8

About 16-heptoxy-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-octaene

16-heptoxy-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-octaene (PubChem CID 70681247) has the molecular formula C26H30NO4+ and a molecular weight of 420.53 g/mol. Its IUPAC name is 16-heptoxy-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-octaene.

Molecular Properties

Compound Name16-heptoxy-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-octaene
PubChem CID70681247
Molecular FormulaC26H30NO4+
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name16-heptoxy-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-octaene
SMILESCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C26H30NO4/c1-3-4-5-6-7-12-29-26-21-16-27-11-10-19-14-24-25(31-17-30-24)15-20(19)22(27)13-18(21)8-9-23(26)28-2/h8-9,13-16H,3-7,10-12,17H2,1-2H3/q+1
InChIKeyXBPONGZKMZQKBB-UHFFFAOYSA-N
XLogP5.44
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-heptoxy-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-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-heptoxy-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-octaene?
The IUPAC name of 16-heptoxy-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-octaene (CID 70681247) is 16-heptoxy-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-octaene.
What is the SMILES notation for 16-heptoxy-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-octaene?
The canonical SMILES for 16-heptoxy-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-octaene is CCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 16-heptoxy-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-octaene?
The InChIKey is XBPONGZKMZQKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO4/c1-3-4-5-6-7-12-29-26-21-16-27-11-10-19-14-24-25(31-17-30-24)15-20(19)22(27)13-18(21)8-9-23(26)28-2/h8-9,13-16H,3-7,10-12,17H2,1-2H3/q+1.
What are the key properties of 16-heptoxy-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-octaene?
16-heptoxy-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-octaene has a molecular weight of 420.53 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-heptoxy-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-octaene is sourced from PubChem (CID 70681247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).