(Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine

C56H54N8S2+4 — CID 59050791

IUPAC(Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine
SMILESc1ccc(C[n+]2ccc(-c3cc[n+](CCCCn4/c(=N/N=c5\sc6ccccc6n5CCCC[n+]5ccc(-c6cc[n+](Cc7ccccc7)cc6)cc5)sc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C56H54N8S2/c1-3-15-45(16-4-1)43-61-39-27-49(28-40-61)47-23-35-59(36-24-47)31-11-13-33-63-51-19-7-9-21-53(51)65-55(63)57-58-56-64(52-20-8-10-22-54(52)66-56)34-14-12-32-60-37-25-48(26-38-60)50-29-41-62(42-30-50)44-46-17-5-2-6-18-46/h1-10,15-30,35-42H,11-14,31-34,43-44H2/q+4/b57-55-,58-56-
InChIKeyZJLLONOFLANKFE-KEAJFPJCSA-N
MW903.24 g/mol
LogP9.68
Rot. Bonds17

About (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine

(Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine (PubChem CID 59050791) has the molecular formula C56H54N8S2+4 and a molecular weight of 903.24 g/mol. Its IUPAC name is (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine
PubChem CID59050791
Molecular FormulaC56H54N8S2+4
Molecular Weight903.24 g/mol
Exact Mass902.39
IUPAC Name(Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine
SMILESc1ccc(C[n+]2ccc(-c3cc[n+](CCCCn4/c(=N/N=c5\sc6ccccc6n5CCCC[n+]5ccc(-c6cc[n+](Cc7ccccc7)cc6)cc5)sc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C56H54N8S2/c1-3-15-45(16-4-1)43-61-39-27-49(28-40-61)47-23-35-59(36-24-47)31-11-13-33-63-51-19-7-9-21-53(51)65-55(63)57-58-56-64(52-20-8-10-22-54(52)66-56)34-14-12-32-60-37-25-48(26-38-60)50-29-41-62(42-30-50)44-46-17-5-2-6-18-46/h1-10,15-30,35-42H,11-14,31-34,43-44H2/q+4/b57-55-,58-56-
InChIKeyZJLLONOFLANKFE-KEAJFPJCSA-N
XLogP9.68
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.24
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[(E)-[3-[3-[4-(1-benzylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]propyl]-1,3-benzothiazol-2-ylidene]amino]-3-ethyl-1,3-benzothiazol-2-imine
CID 89166067
(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
CID 59950323
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
CID 72600489
(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 6067375
3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine
CID 172947580
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102047989
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 10330959

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine?
The IUPAC name of (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine (CID 59050791) is (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine.
What is the SMILES notation for (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine?
The canonical SMILES for (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine is c1ccc(C[n+]2ccc(-c3cc[n+](CCCCn4/c(=N/N=c5\sc6ccccc6n5CCCC[n+]5ccc(-c6cc[n+](Cc7ccccc7)cc6)cc5)sc5ccccc54)cc3)cc2)cc1.
What is the InChIKey of (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine?
The InChIKey is ZJLLONOFLANKFE-KEAJFPJCSA-N. The full InChI is InChI=1S/C56H54N8S2/c1-3-15-45(16-4-1)43-61-39-27-49(28-40-61)47-23-35-59(36-24-47)31-11-13-33-63-51-19-7-9-21-53(51)65-55(63)57-58-56-64(52-20-8-10-22-54(52)66-56)34-14-12-32-60-37-25-48(26-38-60)50-29-41-62(42-30-50)44-46-17-5-2-6-18-46/h1-10,15-30,35-42H,11-14,31-34,43-44H2/q+4/b57-55-,58-56-.
What are the key properties of (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine?
(Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine has a molecular weight of 903.24 g/mol, XLogP of 9.68, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-N-[(Z)-[3-[4-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-1,3-benzothiazol-2-ylidene]amino]-1,3-benzothiazol-2-imine is sourced from PubChem (CID 59050791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).