(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

C36H34N6S2+2 — CID 89166067

IUPAC(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
SMILESCCn1/c(=N\N=c2\sc3ccccc3n2CCC[n+]2ccc(-c3cccc[n+]3Cc3ccccc3)cc2)sc2ccccc21
InChIInChI=1S/C36H34N6S2/c1-2-41-31-16-6-8-18-33(31)43-35(41)37-38-36-42(32-17-7-9-19-34(32)44-36)24-12-22-39-25-20-29(21-26-39)30-15-10-11-23-40(30)27-28-13-4-3-5-14-28/h3-11,13-21,23,25-26H,2,12,22,24,27H2,1H3/q+2/b37-35+,38-36+
InChIKeyMWHLPFPPDXWQJV-ATXIYDNESA-N
MW614.84 g/mol
LogP6.54
Rot. Bonds9

About (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

(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 (PubChem CID 89166067) has the molecular formula C36H34N6S2+2 and a molecular weight of 614.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89166067
Molecular FormulaC36H34N6S2+2
Molecular Weight614.84 g/mol
Exact Mass614.23
IUPAC Name(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
SMILESCCn1/c(=N\N=c2\sc3ccccc3n2CCC[n+]2ccc(-c3cccc[n+]3Cc3ccccc3)cc2)sc2ccccc21
InChIInChI=1S/C36H34N6S2/c1-2-41-31-16-6-8-18-33(31)43-35(41)37-38-36-42(32-17-7-9-19-34(32)44-36)24-12-22-39-25-20-29(21-26-39)30-15-10-11-23-40(30)27-28-13-4-3-5-14-28/h3-11,13-21,23,25-26H,2,12,22,24,27H2,1H3/q+2/b37-35+,38-36+
InChIKeyMWHLPFPPDXWQJV-ATXIYDNESA-N
XLogP6.54
TPSA42.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
CID 59950323
(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 6067375
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
CID 72600489
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 2104856
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
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119
1-butyl-4-phenylpyridin-1-ium
CID 14317875
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
3-ethyl-1,3-benzothiazole-2-thione
CID 597606
1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea
CID 3701837
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1/c(=N\N=c2\sc3ccccc3n2CCC[n+]2ccc(-c3cccc[n+]3Cc3ccccc3)cc2)sc2ccccc21.
What is the InChIKey of (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?
The InChIKey is MWHLPFPPDXWQJV-ATXIYDNESA-N. The full InChI is InChI=1S/C36H34N6S2/c1-2-41-31-16-6-8-18-33(31)43-35(41)37-38-36-42(32-17-7-9-19-34(32)44-36)24-12-22-39-25-20-29(21-26-39)30-15-10-11-23-40(30)27-28-13-4-3-5-14-28/h3-11,13-21,23,25-26H,2,12,22,24,27H2,1H3/q+2/b37-35+,38-36+.
What are the key properties of (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?
(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 has a molecular weight of 614.84 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89166067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).