2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole

C29H17N6O4S+ — CID 67758535

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc4c(c3)OCO4)n[n+]2-c2nc3c(ccc4ccccc43)s2)c2ccccc12
InChIInChI=1S/C29H17N6O4S/c36-35(37)23-12-11-22(20-7-3-4-8-21(20)23)33-31-28(18-9-13-24-25(15-18)39-16-38-24)32-34(33)29-30-27-19-6-2-1-5-17(19)10-14-26(27)40-29/h1-15H,16H2/q+1
InChIKeyXEQHZUKUYSAGBP-UHFFFAOYSA-N
MW545.56 g/mol
LogP5.76
Rot. Bonds4

About 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole

2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (PubChem CID 67758535) has the molecular formula C29H17N6O4S+ and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
PubChem CID67758535
Molecular FormulaC29H17N6O4S+
Molecular Weight545.56 g/mol
Exact Mass545.10
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc4c(c3)OCO4)n[n+]2-c2nc3c(ccc4ccccc43)s2)c2ccccc12
InChIInChI=1S/C29H17N6O4S/c36-35(37)23-12-11-22(20-7-3-4-8-21(20)23)33-31-28(18-9-13-24-25(15-18)39-16-38-24)32-34(33)29-30-27-19-6-2-1-5-17(19)10-14-26(27)40-29/h1-15H,16H2/q+1
InChIKeyXEQHZUKUYSAGBP-UHFFFAOYSA-N
XLogP5.76
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (CID 67758535) is 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccc4c(c3)OCO4)n[n+]2-c2nc3c(ccc4ccccc43)s2)c2ccccc12.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The InChIKey is XEQHZUKUYSAGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N6O4S/c36-35(37)23-12-11-22(20-7-3-4-8-21(20)23)33-31-28(18-9-13-24-25(15-18)39-16-38-24)32-34(33)29-30-27-19-6-2-1-5-17(19)10-14-26(27)40-29/h1-15H,16H2/q+1.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole has a molecular weight of 545.56 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 67758535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).