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

C35H29N2O5S+ — CID 70696164

IUPAC16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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
SMILESCOc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C35H29N2O5S/c1-38-30-12-9-23-17-29-26-19-32-31(41-21-42-32)18-24(26)13-14-37(29)20-27(23)34(30)40-16-4-15-39-25-10-7-22(8-11-25)35-36-28-5-2-3-6-33(28)43-35/h2-3,5-12,17-20H,4,13-16,21H2,1H3/q+1
InChIKeyCDXCQCNVSRRUCF-UHFFFAOYSA-N
MW589.69 g/mol
LogP7.21
Rot. Bonds8

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

16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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 (PubChem CID 70696164) has the molecular formula C35H29N2O5S+ and a molecular weight of 589.69 g/mol. Its IUPAC name is 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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.

Molecular Properties

Compound Name16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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
PubChem CID70696164
Molecular FormulaC35H29N2O5S+
Molecular Weight589.69 g/mol
Exact Mass589.18
IUPAC Name16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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
SMILESCOc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C35H29N2O5S/c1-38-30-12-9-23-17-29-26-19-32-31(41-21-42-32)18-24(26)13-14-37(29)20-27(23)34(30)40-16-4-15-39-25-10-7-22(8-11-25)35-36-28-5-2-3-6-33(28)43-35/h2-3,5-12,17-20H,4,13-16,21H2,1H3/q+1
InChIKeyCDXCQCNVSRRUCF-UHFFFAOYSA-N
XLogP7.21
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 57.21
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-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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?
The IUPAC name of 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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 (CID 70696164) is 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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.
What is the SMILES notation for 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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?
The canonical SMILES for 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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 is COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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?
The InChIKey is CDXCQCNVSRRUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N2O5S/c1-38-30-12-9-23-17-29-26-19-32-31(41-21-42-32)18-24(26)13-14-37(29)20-27(23)34(30)40-16-4-15-39-25-10-7-22(8-11-25)35-36-28-5-2-3-6-33(28)43-35/h2-3,5-12,17-20H,4,13-16,21H2,1H3/q+1.
What are the key properties of 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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?
16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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 has a molecular weight of 589.69 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]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 is sourced from PubChem (CID 70696164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).