[4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone

C30H31N5O4S — CID 18690355

IUPAC[4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCOCCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)n4n[n+]([O-])c5ccccc54)cc3)s2)cc1
InChIInChI=1S/C30H31N5O4S/c1-38-20-8-4-2-3-5-9-21-39-25-18-16-23(17-19-25)29-32-31-28(40-29)22-12-14-24(15-13-22)30(36)34-26-10-6-7-11-27(26)35(37)33-34/h6-7,10-19H,2-5,8-9,20-21H2,1H3
InChIKeyOPIBCYJGXNYPJP-UHFFFAOYSA-N
MW557.68 g/mol
LogP5.91
Rot. Bonds13

About [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone

[4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (PubChem CID 18690355) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
PubChem CID18690355
Molecular FormulaC30H31N5O4S
Molecular Weight557.68 g/mol
Exact Mass557.21
IUPAC Name[4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
SMILESCOCCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)n4n[n+]([O-])c5ccccc54)cc3)s2)cc1
InChIInChI=1S/C30H31N5O4S/c1-38-20-8-4-2-3-5-9-21-39-25-18-16-23(17-19-25)29-32-31-28(40-29)22-12-14-24(15-13-22)30(36)34-26-10-6-7-11-27(26)35(37)33-34/h6-7,10-19H,2-5,8-9,20-21H2,1H3
InChIKeyOPIBCYJGXNYPJP-UHFFFAOYSA-N
XLogP5.91
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The IUPAC name of [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (CID 18690355) is [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.
What is the SMILES notation for [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The canonical SMILES for [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is COCCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)n4n[n+]([O-])c5ccccc54)cc3)s2)cc1.
What is the InChIKey of [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
The InChIKey is OPIBCYJGXNYPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-38-20-8-4-2-3-5-9-21-39-25-18-16-23(17-19-25)29-32-31-28(40-29)22-12-14-24(15-13-22)30(36)34-26-10-6-7-11-27(26)35(37)33-34/h6-7,10-19H,2-5,8-9,20-21H2,1H3.
What are the key properties of [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?
[4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone has a molecular weight of 557.68 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is sourced from PubChem (CID 18690355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).