3-[4-[(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]butoxy]phenol bromide

C29H28BrNO6 — CID 57390543

IUPAC3-[4-[(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]butoxy]phenol bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C29H27NO6.BrH/c1-32-26-8-7-19-13-25-23-16-28-27(35-18-36-28)14-20(23)9-10-30(25)17-24(19)29(26)34-12-3-2-11-33-22-6-4-5-21(31)15-22;/h4-8,13-17H,2-3,9-12,18H2,1H3;1H
InChIKeyUWKFXYFAOVZELA-UHFFFAOYSA-N
MW566.45 g/mol
LogP2.04
Rot. Bonds8

About 3-[4-[(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]butoxy]phenol bromide

3-[4-[(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]butoxy]phenol bromide (PubChem CID 57390543) has the molecular formula C29H28BrNO6 and a molecular weight of 566.45 g/mol. Its IUPAC name is 3-[4-[(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]butoxy]phenol bromide.

Molecular Properties

Compound Name3-[4-[(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]butoxy]phenol bromide
PubChem CID57390543
Molecular FormulaC29H28BrNO6
Molecular Weight566.45 g/mol
Exact Mass565.11
IUPAC Name3-[4-[(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]butoxy]phenol bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C29H27NO6.BrH/c1-32-26-8-7-19-13-25-23-16-28-27(35-18-36-28)14-20(23)9-10-30(25)17-24(19)29(26)34-12-3-2-11-33-22-6-4-5-21(31)15-22;/h4-8,13-17H,2-3,9-12,18H2,1H3;1H
InChIKeyUWKFXYFAOVZELA-UHFFFAOYSA-N
XLogP2.04
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(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]butoxy]phenol bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(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]butoxy]phenol bromide?
The IUPAC name of 3-[4-[(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]butoxy]phenol bromide (CID 57390543) is 3-[4-[(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]butoxy]phenol bromide.
What is the SMILES notation for 3-[4-[(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]butoxy]phenol bromide?
The canonical SMILES for 3-[4-[(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]butoxy]phenol bromide is COc1ccc2cc3[n+](cc2c1OCCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 3-[4-[(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]butoxy]phenol bromide?
The InChIKey is UWKFXYFAOVZELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6.BrH/c1-32-26-8-7-19-13-25-23-16-28-27(35-18-36-28)14-20(23)9-10-30(25)17-24(19)29(26)34-12-3-2-11-33-22-6-4-5-21(31)15-22;/h4-8,13-17H,2-3,9-12,18H2,1H3;1H.
What are the key properties of 3-[4-[(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]butoxy]phenol bromide?
3-[4-[(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]butoxy]phenol bromide has a molecular weight of 566.45 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(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]butoxy]phenol bromide is sourced from PubChem (CID 57390543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).