(E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride

C87H105Cl4N7O3P+ — CID 159045501

IUPAC(E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride
SMILESCCN1/C(=C/C=C/C(=O)/C=C2/N(CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCN1C(=CC(Cl)=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCN1C(=CC(N)=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=P(O)(Cl)Cl.[Cl-]
InChIInChI=1S/C29H34ClN2.C29H35N3.C29H34N2O.Cl2HO2P.ClH/c2*1-7-31-24-17-11-9-15-22(24)28(3,4)26(31)19-13-14-21(30)20-27-29(5,6)23-16-10-12-18-25(23)32(27)8-2;1-7-30-24-17-11-9-15-22(24)28(3,4)26(30)19-13-14-21(32)20-27-29(5,6)23-16-10-12-18-25(23)31(27)8-2;1-5(2,3)4;/h9-20H,7-8H2,1-6H3;9-20,30H,7-8H2,1-6H3;9-20H,7-8H2,1-6H3;(H,3,4);1H/q+1;;;;/b;;14-13+,26-19+,27-20+;;
InChIKeyPJNUGYMGKRYEGJ-NBGAMXRISA-N
MW1469.63 g/mol
LogP18.73
Rot. Bonds15

About (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride

(E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride (PubChem CID 159045501) has the molecular formula C87H105Cl4N7O3P+ and a molecular weight of 1469.63 g/mol. Its IUPAC name is (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride.

Molecular Properties

Compound Name(E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride
PubChem CID159045501
Molecular FormulaC87H105Cl4N7O3P+
Molecular Weight1469.63 g/mol
Exact Mass1466.68
IUPAC Name(E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride
SMILESCCN1/C(=C/C=C/C(=O)/C=C2/N(CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCN1C(=CC(Cl)=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCN1C(=CC(N)=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=P(O)(Cl)Cl.[Cl-]
InChIInChI=1S/C29H34ClN2.C29H35N3.C29H34N2O.Cl2HO2P.ClH/c2*1-7-31-24-17-11-9-15-22(24)28(3,4)26(31)19-13-14-21(30)20-27-29(5,6)23-16-10-12-18-25(23)32(27)8-2;1-7-30-24-17-11-9-15-22(24)28(3,4)26(30)19-13-14-21(32)20-27-29(5,6)23-16-10-12-18-25(23)31(27)8-2;1-5(2,3)4;/h9-20H,7-8H2,1-6H3;9-20,30H,7-8H2,1-6H3;9-20H,7-8H2,1-6H3;(H,3,4);1H/q+1;;;;/b;;14-13+,26-19+,27-20+;;
InChIKeyPJNUGYMGKRYEGJ-NBGAMXRISA-N
XLogP18.73
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001469.63
LogP ≤ 518.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
CID 122534708
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
2-[2-[2-[2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol chloride
CID 155489774
N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
CID 59027358
2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
CID 100988327
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 10077877
2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine
CID 130209812
3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
CID 166641754
1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
CID 73299972
(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
CID 118731721
3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 140797647

Frequently Asked Questions

What is the IUPAC name of (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride?
The IUPAC name of (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride (CID 159045501) is (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride.
What is the SMILES notation for (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride?
The canonical SMILES for (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride is CCN1/C(=C/C=C/C(=O)/C=C2/N(CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCN1C(=CC(Cl)=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCN1C(=CC(N)=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=P(O)(Cl)Cl.[Cl-].
What is the InChIKey of (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride?
The InChIKey is PJNUGYMGKRYEGJ-NBGAMXRISA-N. The full InChI is InChI=1S/C29H34ClN2.C29H35N3.C29H34N2O.Cl2HO2P.ClH/c2*1-7-31-24-17-11-9-15-22(24)28(3,4)26(31)19-13-14-21(30)20-27-29(5,6)23-16-10-12-18-25(23)32(27)8-2;1-7-30-24-17-11-9-15-22(24)28(3,4)26(30)19-13-14-21(32)20-27-29(5,6)23-16-10-12-18-25(23)31(27)8-2;1-5(2,3)4;/h9-20H,7-8H2,1-6H3;9-20,30H,7-8H2,1-6H3;9-20H,7-8H2,1-6H3;(H,3,4);1H/q+1;;;;/b;;14-13+,26-19+,27-20+;;.
What are the key properties of (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride?
(E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride has a molecular weight of 1469.63 g/mol, XLogP of 18.73, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E,5E)-1,5-bis(1-ethyl-3,3-dimethylindol-2-ylidene)pent-3-en-2-one;2-[2-chloro-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole;dichlorophosphinic acid;5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-1-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-2,4-dien-2-amine;chloride is sourced from PubChem (CID 159045501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).