5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole

C29H26N5O5S+ — CID 54163729

IUPAC5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESCOc1ccc(-c2nn(-c3cc(OC)c(OC)c(OC)c3)[n+](-c3nc4c(cc(OC)c5ccccc54)s3)n2)cc1
InChIInChI=1S/C29H26N5O5S/c1-35-19-12-10-17(11-13-19)28-31-33(18-14-23(37-3)27(39-5)24(15-18)38-4)34(32-28)29-30-26-21-9-7-6-8-20(21)22(36-2)16-25(26)40-29/h6-16H,1-5H3/q+1
InChIKeyOQFCFUWSVONFRX-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.02
Rot. Bonds8

About 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole

5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (PubChem CID 54163729) has the molecular formula C29H26N5O5S+ and a molecular weight of 556.62 g/mol. Its IUPAC name is 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
PubChem CID54163729
Molecular FormulaC29H26N5O5S+
Molecular Weight556.62 g/mol
Exact Mass556.16
IUPAC Name5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESCOc1ccc(-c2nn(-c3cc(OC)c(OC)c(OC)c3)[n+](-c3nc4c(cc(OC)c5ccccc54)s3)n2)cc1
InChIInChI=1S/C29H26N5O5S/c1-35-19-12-10-17(11-13-19)28-31-33(18-14-23(37-3)27(39-5)24(15-18)38-4)34(32-28)29-30-26-21-9-7-6-8-20(21)22(36-2)16-25(26)40-29/h6-16H,1-5H3/q+1
InChIKeyOQFCFUWSVONFRX-UHFFFAOYSA-N
XLogP5.02
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The IUPAC name of 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (CID 54163729) is 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is COc1ccc(-c2nn(-c3cc(OC)c(OC)c(OC)c3)[n+](-c3nc4c(cc(OC)c5ccccc54)s3)n2)cc1.
What is the InChIKey of 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The InChIKey is OQFCFUWSVONFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N5O5S/c1-35-19-12-10-17(11-13-19)28-31-33(18-14-23(37-3)27(39-5)24(15-18)38-4)34(32-28)29-30-26-21-9-7-6-8-20(21)22(36-2)16-25(26)40-29/h6-16H,1-5H3/q+1.
What are the key properties of 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole has a molecular weight of 556.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 54163729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).