16-[2-(9H-carbazol-4-yloxy)ethoxy]-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

C33H27BrN2O5 — CID 46231886

IUPAC16-[2-(9H-carbazol-4-yloxy)ethoxy]-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+](cc2c1OCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C33H27N2O5.BrH/c1-36-29-10-9-20-15-27-23-17-31-30(39-19-40-31)16-21(23)11-12-35(27)18-24(20)33(29)38-14-13-37-28-8-4-7-26-32(28)22-5-2-3-6-25(22)34-26;/h2-10,15-18,34H,11-14,19H2,1H3;1H/q+1;/p-1
InChIKeyRSAFPCBXVMEOQF-UHFFFAOYSA-M
MW611.49 g/mol
LogP3.18
Rot. Bonds6

About 16-[2-(9H-carbazol-4-yloxy)ethoxy]-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-[2-(9H-carbazol-4-yloxy)ethoxy]-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 46231886) has the molecular formula C33H27BrN2O5 and a molecular weight of 611.49 g/mol. Its IUPAC name is 16-[2-(9H-carbazol-4-yloxy)ethoxy]-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-[2-(9H-carbazol-4-yloxy)ethoxy]-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 CID46231886
Molecular FormulaC33H27BrN2O5
Molecular Weight611.49 g/mol
Exact Mass610.11
IUPAC Name16-[2-(9H-carbazol-4-yloxy)ethoxy]-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+](cc2c1OCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C33H27N2O5.BrH/c1-36-29-10-9-20-15-27-23-17-31-30(39-19-40-31)16-21(23)11-12-35(27)18-24(20)33(29)38-14-13-37-28-8-4-7-26-32(28)22-5-2-3-6-25(22)34-26;/h2-10,15-18,34H,11-14,19H2,1H3;1H/q+1;/p-1
InChIKeyRSAFPCBXVMEOQF-UHFFFAOYSA-M
XLogP3.18
TPSA65.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.49
LogP ≤ 53.18
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-[2-(9H-carbazol-4-yloxy)ethoxy]-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-[2-(9H-carbazol-4-yloxy)ethoxy]-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-[2-(9H-carbazol-4-yloxy)ethoxy]-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 46231886) is 16-[2-(9H-carbazol-4-yloxy)ethoxy]-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-[2-(9H-carbazol-4-yloxy)ethoxy]-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-[2-(9H-carbazol-4-yloxy)ethoxy]-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+](cc2c1OCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[2-(9H-carbazol-4-yloxy)ethoxy]-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 RSAFPCBXVMEOQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H27N2O5.BrH/c1-36-29-10-9-20-15-27-23-17-31-30(39-19-40-31)16-21(23)11-12-35(27)18-24(20)33(29)38-14-13-37-28-8-4-7-26-32(28)22-5-2-3-6-25(22)34-26;/h2-10,15-18,34H,11-14,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[2-(9H-carbazol-4-yloxy)ethoxy]-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-[2-(9H-carbazol-4-yloxy)ethoxy]-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 611.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(9H-carbazol-4-yloxy)ethoxy]-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 46231886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).