16-[3-(9H-carbazol-4-yloxy)propoxy]-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

C34H29BrN2O5 — CID 46231888

IUPAC16-[3-(9H-carbazol-4-yloxy)propoxy]-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+](cc2c1OCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C34H29N2O5.BrH/c1-37-30-11-10-21-16-28-24-18-32-31(40-20-41-32)17-22(24)12-13-36(28)19-25(21)34(30)39-15-5-14-38-29-9-4-8-27-33(29)23-6-2-3-7-26(23)35-27;/h2-4,6-11,16-19,35H,5,12-15,20H2,1H3;1H/q+1;/p-1
InChIKeyJPDUWRRIJILMIP-UHFFFAOYSA-M
MW625.52 g/mol
LogP3.57
Rot. Bonds7

About 16-[3-(9H-carbazol-4-yloxy)propoxy]-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-[3-(9H-carbazol-4-yloxy)propoxy]-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 46231888) has the molecular formula C34H29BrN2O5 and a molecular weight of 625.52 g/mol. Its IUPAC name is 16-[3-(9H-carbazol-4-yloxy)propoxy]-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-[3-(9H-carbazol-4-yloxy)propoxy]-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 CID46231888
Molecular FormulaC34H29BrN2O5
Molecular Weight625.52 g/mol
Exact Mass624.13
IUPAC Name16-[3-(9H-carbazol-4-yloxy)propoxy]-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+](cc2c1OCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C34H29N2O5.BrH/c1-37-30-11-10-21-16-28-24-18-32-31(40-20-41-32)17-22(24)12-13-36(28)19-25(21)34(30)39-15-5-14-38-29-9-4-8-27-33(29)23-6-2-3-7-26(23)35-27;/h2-4,6-11,16-19,35H,5,12-15,20H2,1H3;1H/q+1;/p-1
InChIKeyJPDUWRRIJILMIP-UHFFFAOYSA-M
XLogP3.57
TPSA65.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.52
LogP ≤ 53.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 16-[3-(9H-carbazol-4-yloxy)propoxy]-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-[3-(9H-carbazol-4-yloxy)propoxy]-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 46231888) is 16-[3-(9H-carbazol-4-yloxy)propoxy]-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-[3-(9H-carbazol-4-yloxy)propoxy]-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-[3-(9H-carbazol-4-yloxy)propoxy]-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+](cc2c1OCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[3-(9H-carbazol-4-yloxy)propoxy]-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 JPDUWRRIJILMIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H29N2O5.BrH/c1-37-30-11-10-21-16-28-24-18-32-31(40-20-41-32)17-22(24)12-13-36(28)19-25(21)34(30)39-15-5-14-38-29-9-4-8-27-33(29)23-6-2-3-7-26(23)35-27;/h2-4,6-11,16-19,35H,5,12-15,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[3-(9H-carbazol-4-yloxy)propoxy]-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-[3-(9H-carbazol-4-yloxy)propoxy]-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 625.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(9H-carbazol-4-yloxy)propoxy]-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 46231888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).