6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride

C32H32ClN3O5S — CID 155518084

IUPAC6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride
SMILESCOc1ccc2nc(NCCCCCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)sc2c1.[Cl-]
InChIInChI=1S/C32H32N3O5S.ClH/c1-36-22-7-8-25-30(16-22)41-32(34-25)33-11-4-3-5-13-38-31-24-18-35-12-10-21-15-28-29(40-19-39-28)17-23(21)26(35)14-20(24)6-9-27(31)37-2;/h6-9,14-18H,3-5,10-13,19H2,1-2H3,(H,33,34);1H/q+1;/p-1
InChIKeySUTWACDINLNMBX-UHFFFAOYSA-M
MW606.14 g/mol
LogP3.37
Rot. Bonds10

About 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride

6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride (PubChem CID 155518084) has the molecular formula C32H32ClN3O5S and a molecular weight of 606.14 g/mol. Its IUPAC name is 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride.

Molecular Properties

Compound Name6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride
PubChem CID155518084
Molecular FormulaC32H32ClN3O5S
Molecular Weight606.14 g/mol
Exact Mass605.18
IUPAC Name6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride
SMILESCOc1ccc2nc(NCCCCCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)sc2c1.[Cl-]
InChIInChI=1S/C32H32N3O5S.ClH/c1-36-22-7-8-25-30(16-22)41-32(34-25)33-11-4-3-5-13-38-31-24-18-35-12-10-21-15-28-29(40-19-39-28)17-23(21)26(35)14-20(24)6-9-27(31)37-2;/h6-9,14-18H,3-5,10-13,19H2,1-2H3,(H,33,34);1H/q+1;/p-1
InChIKeySUTWACDINLNMBX-UHFFFAOYSA-M
XLogP3.37
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride?
The IUPAC name of 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride (CID 155518084) is 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride.
What is the SMILES notation for 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride?
The canonical SMILES for 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride is COc1ccc2nc(NCCCCCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)sc2c1.[Cl-].
What is the InChIKey of 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride?
The InChIKey is SUTWACDINLNMBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32N3O5S.ClH/c1-36-22-7-8-25-30(16-22)41-32(34-25)33-11-4-3-5-13-38-31-24-18-35-12-10-21-15-28-29(40-19-39-28)17-23(21)26(35)14-20(24)6-9-27(31)37-2;/h6-9,14-18H,3-5,10-13,19H2,1-2H3,(H,33,34);1H/q+1;/p-1.
What are the key properties of 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride?
6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride has a molecular weight of 606.14 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride is sourced from PubChem (CID 155518084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).