(2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride

C22H25ClN2 — CID 6437619

IUPAC(2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride
SMILESCC1Cc2ccccc2/[N+]1=C/C=C1/N(C)c2ccccc2C1(C)C.[Cl-]
InChIInChI=1S/C22H25N2.ClH/c1-16-15-17-9-5-7-11-19(17)24(16)14-13-21-22(2,3)18-10-6-8-12-20(18)23(21)4;/h5-14,16H,15H2,1-4H3;1H/q+1;/p-1
InChIKeyDSZCWNRVMXBILR-UHFFFAOYSA-M
MW352.91 g/mol
LogP1.66
Rot. Bonds1

About (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride

(2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride (PubChem CID 6437619) has the molecular formula C22H25ClN2 and a molecular weight of 352.91 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride.

Molecular Properties

Compound Name(2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride
PubChem CID6437619
Molecular FormulaC22H25ClN2
Molecular Weight352.91 g/mol
Exact Mass352.17
IUPAC Name(2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride
SMILESCC1Cc2ccccc2/[N+]1=C/C=C1/N(C)c2ccccc2C1(C)C.[Cl-]
InChIInChI=1S/C22H25N2.ClH/c1-16-15-17-9-5-7-11-19(17)24(16)14-13-21-22(2,3)18-10-6-8-12-20(18)23(21)4;/h5-14,16H,15H2,1-4H3;1H/q+1;/p-1
InChIKeyDSZCWNRVMXBILR-UHFFFAOYSA-M
XLogP1.66
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
5-methoxy-2,3,3-trimethyl-1-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2H-indol-1-ium
CID 6913238
2-[1-(2-ethyl-2,3-dihydroindol-1-ium-1-ylidene)propan-2-ylidene]-1,3,3-trimethylindole
CID 59050858
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
(2Z)-N-pyridin-4-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 21179247
(2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 23637627
(E,2Z)-N-(1,3-thiazol-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 21179241
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
(2Z)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3,4-dihydronaphthalen-1-one
CID 96883024
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547
9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium
CID 21118386

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride?
The IUPAC name of (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride (CID 6437619) is (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride.
What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride?
The canonical SMILES for (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride is CC1Cc2ccccc2/[N+]1=C/C=C1/N(C)c2ccccc2C1(C)C.[Cl-].
What is the InChIKey of (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride?
The InChIKey is DSZCWNRVMXBILR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N2.ClH/c1-16-15-17-9-5-7-11-19(17)24(16)14-13-21-22(2,3)18-10-6-8-12-20(18)23(21)4;/h5-14,16H,15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride?
(2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride has a molecular weight of 352.91 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]indole chloride is sourced from PubChem (CID 6437619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).