(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride

C31H34Cl2N2 — CID 56925144

IUPAC(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride
SMILESCN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C31H34ClN2.ClH/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;/h7-14,17-20H,15-16H2,1-6H3;1H/q+1;/p-1
InChIKeyOATKVFFCVUJOEX-UHFFFAOYSA-M
MW505.53 g/mol
LogP4.78
Rot. Bonds3

About (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride (PubChem CID 56925144) has the molecular formula C31H34Cl2N2 and a molecular weight of 505.53 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride.

Molecular Properties

Compound Name(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride
PubChem CID56925144
Molecular FormulaC31H34Cl2N2
Molecular Weight505.53 g/mol
Exact Mass504.21
IUPAC Name(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride
SMILESCN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C31H34ClN2.ClH/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;/h7-14,17-20H,15-16H2,1-6H3;1H/q+1;/p-1
InChIKeyOATKVFFCVUJOEX-UHFFFAOYSA-M
XLogP4.78
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride with MolForge

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Related Compounds

2-(2-(4-((2-Chloroethyl)ethylamino)-o-tolyl)vinyl)-1,3,3-trimethyl-3H-indolium chloride
CID 6538422
Basic Red 13
CID 6433371
3H-Indolium, 2-(7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-, perchlorate (1:1)
CID 5702731
1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
2-[2-[2-Chloro-3-[2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]cyclohex-1-en-1-yl]vinyl]-1,3,3-trimethyl-3H-indol-1-ium Iodide
CID 10579623
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
Basic Violet 16
CID 6433480
1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium
CID 5982226
Cs-8080
CID 16212738
IR 780
CID 43833460
1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide
CID 89218
3H-Indole, 3,3-dimethyl-2-[2-(4-dimethylaminophenyl)ethenyl]-
CID 5378335

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride?
The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride (CID 56925144) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride.
What is the SMILES notation for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride?
The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride is CN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride?
The InChIKey is OATKVFFCVUJOEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34ClN2.ClH/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;/h7-14,17-20H,15-16H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride?
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride has a molecular weight of 505.53 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride is sourced from PubChem (CID 56925144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).