2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole

C28H28ClN2+ — CID 174122283

IUPAC2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3)=C2Cl)Cc2ccccc21
InChIInChI=1S/C28H28ClN2/c1-30-24(18-22-8-3-5-12-26(22)30)16-14-20-10-7-11-21(28(20)29)15-17-25-19-23-9-4-6-13-27(23)31(25)2/h3-6,8-9,12-17H,7,10-11,18-19H2,1-2H3/q+1
InChIKeyOLKNSBOORLTQCX-UHFFFAOYSA-N
MW428.00 g/mol
LogP6.69
Rot. Bonds3

About 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole

2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole (PubChem CID 174122283) has the molecular formula C28H28ClN2+ and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole.

Molecular Properties

Compound Name2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole
PubChem CID174122283
Molecular FormulaC28H28ClN2+
Molecular Weight428.00 g/mol
Exact Mass427.19
IUPAC Name2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3)=C2Cl)Cc2ccccc21
InChIInChI=1S/C28H28ClN2/c1-30-24(18-22-8-3-5-12-26(22)30)16-14-20-10-7-11-21(28(20)29)15-17-25-19-23-9-4-6-13-27(23)31(25)2/h3-6,8-9,12-17H,7,10-11,18-19H2,1-2H3/q+1
InChIKeyOLKNSBOORLTQCX-UHFFFAOYSA-N
XLogP6.69
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole?
The IUPAC name of 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole (CID 174122283) is 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole.
What is the SMILES notation for 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole?
The canonical SMILES for 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3)=C2Cl)Cc2ccccc21.
What is the InChIKey of 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole?
The InChIKey is OLKNSBOORLTQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN2/c1-30-24(18-22-8-3-5-12-26(22)30)16-14-20-10-7-11-21(28(20)29)15-17-25-19-23-9-4-6-13-27(23)31(25)2/h3-6,8-9,12-17H,7,10-11,18-19H2,1-2H3/q+1.
What are the key properties of 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole?
2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole has a molecular weight of 428.00 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-3-[2-(1-methyl-3H-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methyl-3H-indole is sourced from PubChem (CID 174122283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).