(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole

C32H40ClN2+ — CID 58779901

IUPAC(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole
SMILESCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C1/CCCC(/C=C/C2=[N+](C)C3=C(CCC=C3)C2(C)C)=C1Cl
InChIInChI=1S/C32H40ClN2/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6/h9-10,16-21H,7-8,11-15H2,1-6H3/q+1
InChIKeyYUXGCPCRDPWLPT-UHFFFAOYSA-N
MW488.14 g/mol
LogP8.33
Rot. Bonds3

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole (PubChem CID 58779901) has the molecular formula C32H40ClN2+ and a molecular weight of 488.14 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole
PubChem CID58779901
Molecular FormulaC32H40ClN2+
Molecular Weight488.14 g/mol
Exact Mass487.29
IUPAC Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole
SMILESCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C1/CCCC(/C=C/C2=[N+](C)C3=C(CCC=C3)C2(C)C)=C1Cl
InChIInChI=1S/C32H40ClN2/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6/h9-10,16-21H,7-8,11-15H2,1-6H3/q+1
InChIKeyYUXGCPCRDPWLPT-UHFFFAOYSA-N
XLogP8.33
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.14
LogP ≤ 58.33
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 (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole?
The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole (CID 58779901) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole.
What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole?
The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole is CN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C1/CCCC(/C=C/C2=[N+](C)C3=C(CCC=C3)C2(C)C)=C1Cl.
What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole?
The InChIKey is YUXGCPCRDPWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN2/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6/h9-10,16-21H,7-8,11-15H2,1-6H3/q+1.
What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole?
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole has a molecular weight of 488.14 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-4,5-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-4,5-dihydroindole is sourced from PubChem (CID 58779901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).