1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide

C29H25BrN2O5S2 — CID 166626125

IUPAC1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCC(O)CSc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C29H25N2O5S2.BrH/c1-33-24-7-6-17-10-23-20-12-26-25(35-16-36-26)11-18(20)8-9-31(23)13-21(17)28(24)34-14-19(32)15-37-29-30-22-4-2-3-5-27(22)38-29;/h2-7,10-13,19,32H,8-9,14-16H2,1H3;1H/q+1;/p-1
InChIKeyRDORHZBSJJVNGO-UHFFFAOYSA-M
MW625.57 g/mol
LogP2.23
Rot. Bonds7

About 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide

1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide (PubChem CID 166626125) has the molecular formula C29H25BrN2O5S2 and a molecular weight of 625.57 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide
PubChem CID166626125
Molecular FormulaC29H25BrN2O5S2
Molecular Weight625.57 g/mol
Exact Mass624.04
IUPAC Name1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCC(O)CSc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C29H25N2O5S2.BrH/c1-33-24-7-6-17-10-23-20-12-26-25(35-16-36-26)11-18(20)8-9-31(23)13-21(17)28(24)34-14-19(32)15-37-29-30-22-4-2-3-5-27(22)38-29;/h2-7,10-13,19,32H,8-9,14-16H2,1H3;1H/q+1;/p-1
InChIKeyRDORHZBSJJVNGO-UHFFFAOYSA-M
XLogP2.23
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.57
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide?
The IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide (CID 166626125) is 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide is COc1ccc2cc3[n+](cc2c1OCC(O)CSc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide?
The InChIKey is RDORHZBSJJVNGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25N2O5S2.BrH/c1-33-24-7-6-17-10-23-20-12-26-25(35-16-36-26)11-18(20)8-9-31(23)13-21(17)28(24)34-14-19(32)15-37-29-30-22-4-2-3-5-27(22)38-29;/h2-7,10-13,19,32H,8-9,14-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide?
1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide has a molecular weight of 625.57 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(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-octaen-16-yl)oxy]propan-2-ol bromide is sourced from PubChem (CID 166626125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).