16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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

C34H27BrN2O5S — CID 70685656

IUPAC16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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+](cc2c1OCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C34H27N2O5S.BrH/c1-37-29-11-8-22-16-28-25-18-31-30(40-20-41-31)17-23(25)12-13-36(28)19-26(22)33(29)39-15-14-38-24-9-6-21(7-10-24)34-35-27-4-2-3-5-32(27)42-34;/h2-11,16-19H,12-15,20H2,1H3;1H/q+1;/p-1
InChIKeyXTSKRSWWXDSCDN-UHFFFAOYSA-M
MW655.57 g/mol
LogP3.83
Rot. Bonds7

About 16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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-[4-(1,3-benzothiazol-2-yl)phenoxy]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 70685656) has the molecular formula C34H27BrN2O5S and a molecular weight of 655.57 g/mol. Its IUPAC name is 16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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-[4-(1,3-benzothiazol-2-yl)phenoxy]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 CID70685656
Molecular FormulaC34H27BrN2O5S
Molecular Weight655.57 g/mol
Exact Mass654.08
IUPAC Name16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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+](cc2c1OCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C34H27N2O5S.BrH/c1-37-29-11-8-22-16-28-25-18-31-30(40-20-41-31)17-23(25)12-13-36(28)19-26(22)33(29)39-15-14-38-24-9-6-21(7-10-24)34-35-27-4-2-3-5-32(27)42-34;/h2-11,16-19H,12-15,20H2,1H3;1H/q+1;/p-1
InChIKeyXTSKRSWWXDSCDN-UHFFFAOYSA-M
XLogP3.83
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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-[4-(1,3-benzothiazol-2-yl)phenoxy]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-[4-(1,3-benzothiazol-2-yl)phenoxy]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 70685656) is 16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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-[4-(1,3-benzothiazol-2-yl)phenoxy]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-[4-(1,3-benzothiazol-2-yl)phenoxy]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+](cc2c1OCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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 XTSKRSWWXDSCDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H27N2O5S.BrH/c1-37-29-11-8-22-16-28-25-18-31-30(40-20-41-31)17-23(25)12-13-36(28)19-26(22)33(29)39-15-14-38-24-9-6-21(7-10-24)34-35-27-4-2-3-5-32(27)42-34;/h2-11,16-19H,12-15,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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-[4-(1,3-benzothiazol-2-yl)phenoxy]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 655.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]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 70685656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).