N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline

C39H36Cl2N3S2+ — CID 89240568

IUPACN-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline
SMILESCCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(C2=CCCC=C2)c2ccccc2)Sc2ccc(Cl)cc21
InChIInChI=1S/C39H36Cl2N3S2/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5,7-9,11-14,17-26H,3-4,6,10,15-16H2,1-2H3/q+1
InChIKeyCKDGCOBTRAXSHF-UHFFFAOYSA-N
MW681.78 g/mol
LogP11.72
Rot. Bonds8

About N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline

N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline (PubChem CID 89240568) has the molecular formula C39H36Cl2N3S2+ and a molecular weight of 681.78 g/mol. Its IUPAC name is N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline.

Molecular Properties

Compound NameN-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline
PubChem CID89240568
Molecular FormulaC39H36Cl2N3S2+
Molecular Weight681.78 g/mol
Exact Mass680.17
IUPAC NameN-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline
SMILESCCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(C2=CCCC=C2)c2ccccc2)Sc2ccc(Cl)cc21
InChIInChI=1S/C39H36Cl2N3S2/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5,7-9,11-14,17-26H,3-4,6,10,15-16H2,1-2H3/q+1
InChIKeyCKDGCOBTRAXSHF-UHFFFAOYSA-N
XLogP11.72
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline?
The IUPAC name of N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline (CID 89240568) is N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline.
What is the SMILES notation for N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline?
The canonical SMILES for N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline is CCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(C2=CCCC=C2)c2ccccc2)Sc2ccc(Cl)cc21.
What is the InChIKey of N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline?
The InChIKey is CKDGCOBTRAXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2N3S2/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5,7-9,11-14,17-26H,3-4,6,10,15-16H2,1-2H3/q+1.
What are the key properties of N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline?
N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline has a molecular weight of 681.78 g/mol, XLogP of 11.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline is sourced from PubChem (CID 89240568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).