(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane

C33H44ClN2+ — CID 143492897

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane
SMILESC=CC1=C(C=C)C(C)(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(C)C4=CCCC=C4C3(C)C)CC2)=[N+]1C.CC
InChIInChI=1S/C31H38ClN2.C2H6/c1-9-23-25(10-2)33(7)27(30(23,3)4)19-17-21-15-16-22(29(21)32)18-20-28-31(5,6)24-13-11-12-14-26(24)34(28)8;1-2/h9-10,13-14,17-20H,1-2,11-12,15-16H2,3-8H3;1-2H3/q+1;
InChIKeyJLDBMQSMATZWRO-UHFFFAOYSA-N
MW504.18 g/mol
LogP8.99
Rot. Bonds5

About (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane

(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane (PubChem CID 143492897) has the molecular formula C33H44ClN2+ and a molecular weight of 504.18 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane
PubChem CID143492897
Molecular FormulaC33H44ClN2+
Molecular Weight504.18 g/mol
Exact Mass503.32
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane
SMILESC=CC1=C(C=C)C(C)(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(C)C4=CCCC=C4C3(C)C)CC2)=[N+]1C.CC
InChIInChI=1S/C31H38ClN2.C2H6/c1-9-23-25(10-2)33(7)27(30(23,3)4)19-17-21-15-16-22(29(21)32)18-20-28-31(5,6)24-13-11-12-14-26(24)34(28)8;1-2/h9-10,13-14,17-20H,1-2,11-12,15-16H2,3-8H3;1-2H3/q+1;
InChIKeyJLDBMQSMATZWRO-UHFFFAOYSA-N
XLogP8.99
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.18
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane?
The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane (CID 143492897) is (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane.
What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane?
The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane is C=CC1=C(C=C)C(C)(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(C)C4=CCCC=C4C3(C)C)CC2)=[N+]1C.CC.
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane?
The InChIKey is JLDBMQSMATZWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN2.C2H6/c1-9-23-25(10-2)33(7)27(30(23,3)4)19-17-21-15-16-22(29(21)32)18-20-28-31(5,6)24-13-11-12-14-26(24)34(28)8;1-2/h9-10,13-14,17-20H,1-2,11-12,15-16H2,3-8H3;1-2H3/q+1;.
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane?
(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane has a molecular weight of 504.18 g/mol, XLogP of 8.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane is sourced from PubChem (CID 143492897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).