5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole

C55H51N13S3+2 — CID 123191874

IUPAC5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole
SMILESCCCCc1c[n+](C(c2cccc(-n3n[n+](C(c4ccccc4)c4scnc4C)cc3Cc3ccccc3)c2)c2scnc2C)nn1-c1cccc(C(c2scnc2C)n2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C55H51N13S3/c1-5-6-23-47-31-65(62-67(47)45-24-13-20-42(28-45)51(54-38(3)58-35-70-54)64-33-49(60-61-64)44-22-15-26-56-30-44)52(55-39(4)59-36-71-55)43-21-14-25-46(29-43)68-48(27-40-16-9-7-10-17-40)32-66(63-68)50(41-18-11-8-12-19-41)53-37(2)57-34-69-53/h7-22,24-26,28-36,50-52H,5-6,23,27H2,1-4H3/q+2
InChIKeyFZIQROXSUCZYAX-UHFFFAOYSA-N
MW990.31 g/mol
LogP10.43
Rot. Bonds17

About 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole

5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole (PubChem CID 123191874) has the molecular formula C55H51N13S3+2 and a molecular weight of 990.31 g/mol. Its IUPAC name is 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole
PubChem CID123191874
Molecular FormulaC55H51N13S3+2
Molecular Weight990.31 g/mol
Exact Mass989.35
IUPAC Name5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole
SMILESCCCCc1c[n+](C(c2cccc(-n3n[n+](C(c4ccccc4)c4scnc4C)cc3Cc3ccccc3)c2)c2scnc2C)nn1-c1cccc(C(c2scnc2C)n2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C55H51N13S3/c1-5-6-23-47-31-65(62-67(47)45-24-13-20-42(28-45)51(54-38(3)58-35-70-54)64-33-49(60-61-64)44-22-15-26-56-30-44)52(55-39(4)59-36-71-55)43-21-14-25-46(29-43)68-48(27-40-16-9-7-10-17-40)32-66(63-68)50(41-18-11-8-12-19-41)53-37(2)57-34-69-53/h7-22,24-26,28-36,50-52H,5-6,23,27H2,1-4H3/q+2
InChIKeyFZIQROXSUCZYAX-UHFFFAOYSA-N
XLogP10.43
TPSA125.67 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.31
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-5-[phenyl-(4-phenyltriazol-1-yl)methyl]-1,3-thiazole
CID 54670829
4-Methyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazole
CID 54670832
5-[(4-Fluorophenyl)-(4-pyridin-3-yltriazol-1-yl)methyl]-4-methyl-1,3-thiazole
CID 54670833
4-Methyl-5-[phenyl-(4-pyridin-2-yltriazol-1-yl)methyl]-1,3-thiazole
CID 54670834
4-Methyl-5-[phenyl-(4-pyridin-4-yltriazol-1-yl)methyl]-1,3-thiazole
CID 60201931
5-[4-(1-Benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole
CID 155535571
2-[4-[4-(1-Decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole
CID 162675524
5-Methyl-4-[4-[5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-2-pyridin-2-yl-1,3-thiazole
CID 139182805
N-benzyl-N,4-diphenyl-2-pyridin-2-yl-1,3-thiazol-5-amine
CID 168329958
2,5-Bis(1,3-diphenylpyrazol-4-yl)-1,3-thiazolo[5,4-d]1,3-thiazole
CID 5207759
4-Methyl-5-[[4-(5-methyl-3-pyridinyl)triazol-1-yl]-phenylmethyl]-1,3-thiazole
CID 89577366
5-[[4-(5-Ethyl-3-pyridinyl)triazol-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole
CID 89577392

Frequently Asked Questions

What is the IUPAC name of 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole (CID 123191874) is 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole is CCCCc1c[n+](C(c2cccc(-n3n[n+](C(c4ccccc4)c4scnc4C)cc3Cc3ccccc3)c2)c2scnc2C)nn1-c1cccc(C(c2scnc2C)n2cc(-c3cccnc3)nn2)c1.
What is the InChIKey of 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole?
The InChIKey is FZIQROXSUCZYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N13S3/c1-5-6-23-47-31-65(62-67(47)45-24-13-20-42(28-45)51(54-38(3)58-35-70-54)64-33-49(60-61-64)44-22-15-26-56-30-44)52(55-39(4)59-36-71-55)43-21-14-25-46(29-43)68-48(27-40-16-9-7-10-17-40)32-66(63-68)50(41-18-11-8-12-19-41)53-37(2)57-34-69-53/h7-22,24-26,28-36,50-52H,5-6,23,27H2,1-4H3/q+2.
What are the key properties of 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole?
5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole has a molecular weight of 990.31 g/mol, XLogP of 10.43, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-benzyl-3-[3-[[4-butyl-3-[3-[(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]triazol-1-ium-1-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]phenyl]triazol-1-ium-1-yl]-phenylmethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 123191874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).