16-[6-(9H-carbazol-4-yloxy)hexoxy]-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

C37H35BrN2O5 — CID 46231894

IUPAC16-[6-(9H-carbazol-4-yloxy)hexoxy]-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+](cc2c1OCCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C37H35N2O5.BrH/c1-40-33-14-13-24-19-31-27-21-35-34(43-23-44-35)20-25(27)15-16-39(31)22-28(24)37(33)42-18-7-3-2-6-17-41-32-12-8-11-30-36(32)26-9-4-5-10-29(26)38-30;/h4-5,8-14,19-22,38H,2-3,6-7,15-18,23H2,1H3;1H/q+1;/p-1
InChIKeyHQTHKORYTONCBA-UHFFFAOYSA-M
MW667.60 g/mol
LogP4.74
Rot. Bonds10

About 16-[6-(9H-carbazol-4-yloxy)hexoxy]-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-[6-(9H-carbazol-4-yloxy)hexoxy]-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 46231894) has the molecular formula C37H35BrN2O5 and a molecular weight of 667.60 g/mol. Its IUPAC name is 16-[6-(9H-carbazol-4-yloxy)hexoxy]-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-[6-(9H-carbazol-4-yloxy)hexoxy]-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 CID46231894
Molecular FormulaC37H35BrN2O5
Molecular Weight667.60 g/mol
Exact Mass666.17
IUPAC Name16-[6-(9H-carbazol-4-yloxy)hexoxy]-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+](cc2c1OCCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C37H35N2O5.BrH/c1-40-33-14-13-24-19-31-27-21-35-34(43-23-44-35)20-25(27)15-16-39(31)22-28(24)37(33)42-18-7-3-2-6-17-41-32-12-8-11-30-36(32)26-9-4-5-10-29(26)38-30;/h4-5,8-14,19-22,38H,2-3,6-7,15-18,23H2,1H3;1H/q+1;/p-1
InChIKeyHQTHKORYTONCBA-UHFFFAOYSA-M
XLogP4.74
TPSA65.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.60
LogP ≤ 54.74
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-[6-(9H-carbazol-4-yloxy)hexoxy]-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-[6-(9H-carbazol-4-yloxy)hexoxy]-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-[6-(9H-carbazol-4-yloxy)hexoxy]-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 46231894) is 16-[6-(9H-carbazol-4-yloxy)hexoxy]-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-[6-(9H-carbazol-4-yloxy)hexoxy]-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-[6-(9H-carbazol-4-yloxy)hexoxy]-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+](cc2c1OCCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[6-(9H-carbazol-4-yloxy)hexoxy]-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 HQTHKORYTONCBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H35N2O5.BrH/c1-40-33-14-13-24-19-31-27-21-35-34(43-23-44-35)20-25(27)15-16-39(31)22-28(24)37(33)42-18-7-3-2-6-17-41-32-12-8-11-30-36(32)26-9-4-5-10-29(26)38-30;/h4-5,8-14,19-22,38H,2-3,6-7,15-18,23H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[6-(9H-carbazol-4-yloxy)hexoxy]-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-[6-(9H-carbazol-4-yloxy)hexoxy]-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 667.60 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[6-(9H-carbazol-4-yloxy)hexoxy]-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 46231894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).