1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride

C31H31ClN4O4S — CID 155517595

IUPAC1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCNNc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C31H31N4O4S.ClH/c1-36-26-10-9-20-15-25-22-17-28-27(38-19-39-28)16-21(22)11-13-35(25)18-23(20)30(26)37-14-6-2-5-12-32-34-31-33-24-7-3-4-8-29(24)40-31;/h3-4,7-10,15-18,32H,2,5-6,11-14,19H2,1H3,(H,33,34);1H/q+1;/p-1
InChIKeyNWBWSTVAVTVUFJ-UHFFFAOYSA-M
MW591.13 g/mol
LogP2.87
Rot. Bonds10

About 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride

1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride (PubChem CID 155517595) has the molecular formula C31H31ClN4O4S and a molecular weight of 591.13 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride
PubChem CID155517595
Molecular FormulaC31H31ClN4O4S
Molecular Weight591.13 g/mol
Exact Mass590.18
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCNNc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C31H31N4O4S.ClH/c1-36-26-10-9-20-15-25-22-17-28-27(38-19-39-28)16-21(22)11-13-35(25)18-23(20)30(26)37-14-6-2-5-12-32-34-31-33-24-7-3-4-8-29(24)40-31;/h3-4,7-10,15-18,32H,2,5-6,11-14,19H2,1H3,(H,33,34);1H/q+1;/p-1
InChIKeyNWBWSTVAVTVUFJ-UHFFFAOYSA-M
XLogP2.87
TPSA77.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.13
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride (CID 155517595) is 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride is COc1ccc2cc3[n+](cc2c1OCCCCCNNc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride?
The InChIKey is NWBWSTVAVTVUFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31N4O4S.ClH/c1-36-26-10-9-20-15-25-22-17-28-27(38-19-39-28)16-21(22)11-13-35(25)18-23(20)30(26)37-14-6-2-5-12-32-34-31-33-24-7-3-4-8-29(24)40-31;/h3-4,7-10,15-18,32H,2,5-6,11-14,19H2,1H3,(H,33,34);1H/q+1;/p-1.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride?
1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride has a molecular weight of 591.13 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-[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]hydrazine chloride is sourced from PubChem (CID 155517595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).