16-[4-(9H-carbazol-4-yloxy)butoxy]-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

C35H31BrN2O5 — CID 46231890

IUPAC16-[4-(9H-carbazol-4-yloxy)butoxy]-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+](cc2c1OCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C35H31N2O5.BrH/c1-38-31-12-11-22-17-29-25-19-33-32(41-21-42-33)18-23(25)13-14-37(29)20-26(22)35(31)40-16-5-4-15-39-30-10-6-9-28-34(30)24-7-2-3-8-27(24)36-28;/h2-3,6-12,17-20,36H,4-5,13-16,21H2,1H3;1H/q+1;/p-1
InChIKeyOXWRKTQCMYPOFY-UHFFFAOYSA-M
MW639.55 g/mol
LogP3.96
Rot. Bonds8

About 16-[4-(9H-carbazol-4-yloxy)butoxy]-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-[4-(9H-carbazol-4-yloxy)butoxy]-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 46231890) has the molecular formula C35H31BrN2O5 and a molecular weight of 639.55 g/mol. Its IUPAC name is 16-[4-(9H-carbazol-4-yloxy)butoxy]-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-[4-(9H-carbazol-4-yloxy)butoxy]-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 CID46231890
Molecular FormulaC35H31BrN2O5
Molecular Weight639.55 g/mol
Exact Mass638.14
IUPAC Name16-[4-(9H-carbazol-4-yloxy)butoxy]-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+](cc2c1OCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C35H31N2O5.BrH/c1-38-31-12-11-22-17-29-25-19-33-32(41-21-42-33)18-23(25)13-14-37(29)20-26(22)35(31)40-16-5-4-15-39-30-10-6-9-28-34(30)24-7-2-3-8-27(24)36-28;/h2-3,6-12,17-20,36H,4-5,13-16,21H2,1H3;1H/q+1;/p-1
InChIKeyOXWRKTQCMYPOFY-UHFFFAOYSA-M
XLogP3.96
TPSA65.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.55
LogP ≤ 53.96
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-[4-(9H-carbazol-4-yloxy)butoxy]-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-[4-(9H-carbazol-4-yloxy)butoxy]-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 46231890) is 16-[4-(9H-carbazol-4-yloxy)butoxy]-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-[4-(9H-carbazol-4-yloxy)butoxy]-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-[4-(9H-carbazol-4-yloxy)butoxy]-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+](cc2c1OCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[4-(9H-carbazol-4-yloxy)butoxy]-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 OXWRKTQCMYPOFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H31N2O5.BrH/c1-38-31-12-11-22-17-29-25-19-33-32(41-21-42-33)18-23(25)13-14-37(29)20-26(22)35(31)40-16-5-4-15-39-30-10-6-9-28-34(30)24-7-2-3-8-27(24)36-28;/h2-3,6-12,17-20,36H,4-5,13-16,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[4-(9H-carbazol-4-yloxy)butoxy]-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-[4-(9H-carbazol-4-yloxy)butoxy]-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 639.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(9H-carbazol-4-yloxy)butoxy]-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 46231890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).