16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide

C36H33BrN2O5 — CID 46231892

IUPAC16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C36H33N2O5.BrH/c1-39-32-13-12-23-18-30-26-20-34-33(42-22-43-34)19-24(26)14-15-38(30)21-27(23)36(32)41-17-6-2-5-16-40-31-11-7-10-29-35(31)25-8-3-4-9-28(25)37-29;/h3-4,7-13,18-21,37H,2,5-6,14-17,22H2,1H3;1H/q+1;/p-1
InChIKeyOXKWJIRWFGWWLK-UHFFFAOYSA-M
MW653.57 g/mol
LogP4.35
Rot. Bonds9

About 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide

16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide (PubChem CID 46231892) has the molecular formula C36H33BrN2O5 and a molecular weight of 653.57 g/mol. Its IUPAC name is 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide.

Molecular Properties

Compound Name16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide
PubChem CID46231892
Molecular FormulaC36H33BrN2O5
Molecular Weight653.57 g/mol
Exact Mass652.16
IUPAC Name16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C36H33N2O5.BrH/c1-39-32-13-12-23-18-30-26-20-34-33(42-22-43-34)19-24(26)14-15-38(30)21-27(23)36(32)41-17-6-2-5-16-40-31-11-7-10-29-35(31)25-8-3-4-9-28(25)37-29;/h3-4,7-13,18-21,37H,2,5-6,14-17,22H2,1H3;1H/q+1;/p-1
InChIKeyOXKWJIRWFGWWLK-UHFFFAOYSA-M
XLogP4.35
TPSA65.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide?
The IUPAC name of 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide (CID 46231892) is 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide.
What is the SMILES notation for 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide?
The canonical SMILES for 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide is COc1ccc2cc3[n+](cc2c1OCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide?
The InChIKey is OXKWJIRWFGWWLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H33N2O5.BrH/c1-39-32-13-12-23-18-30-26-20-34-33(42-22-43-34)19-24(26)14-15-38(30)21-27(23)36(32)41-17-6-2-5-16-40-31-11-7-10-29-35(31)25-8-3-4-9-28(25)37-29;/h3-4,7-13,18-21,37H,2,5-6,14-17,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide?
16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide has a molecular weight of 653.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[5-(9H-carbazol-4-yloxy)pentoxy]-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 bromide is sourced from PubChem (CID 46231892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).