5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide

C30H33IN2O2 — CID 155895832

IUPAC5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide
SMILESCN1C(=CC=CC(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(=O)O)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C30H32N2O2.HI/c1-29(2)22-15-7-9-17-24(22)31(5)26(29)19-11-13-21(28(33)34)14-12-20-27-30(3,4)23-16-8-10-18-25(23)32(27)6;/h7-20H,1-6H3;1H
InChIKeyHQLOWBTYMQEOKX-UHFFFAOYSA-N
MW580.51 g/mol
LogP3.13
Rot. Bonds5

About 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide

5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide (PubChem CID 155895832) has the molecular formula C30H33IN2O2 and a molecular weight of 580.51 g/mol. Its IUPAC name is 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide.

Molecular Properties

Compound Name5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide
PubChem CID155895832
Molecular FormulaC30H33IN2O2
Molecular Weight580.51 g/mol
Exact Mass580.16
IUPAC Name5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide
SMILESCN1C(=CC=CC(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(=O)O)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C30H32N2O2.HI/c1-29(2)22-15-7-9-17-24(22)31(5)26(29)19-11-13-21(28(33)34)14-12-20-27-30(3,4)23-16-8-10-18-25(23)32(27)6;/h7-20H,1-6H3;1H
InChIKeyHQLOWBTYMQEOKX-UHFFFAOYSA-N
XLogP3.13
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-oxo-4-((1,3,3-trimethyl-3H-indol-1-ium-2-yl)methylene)-2-((1,3,3-trimethylindolin-2-ylidene)methyl)cyclobut-1-en-1-olate
CID 24191682
3H-Indolium, 2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethyl-, acetate (1:1)
CID 116584
(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031060
(4Z)-2-[(Z)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 6916241
1H-Indole-1-ethylamine, 2,3-dihydro-3-phenyl-N,N,3-triethyl-, fumarate (1:1)
CID 6434224
1H-Indole-1-propylamine, 2,3-dihydro-N,N-dimethyl-3-ethyl-3-phenyl-, maleate (1:1)
CID 6434225
3H-Indolium, 2-(3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propen-1-yl)-1,3,3-trimethyl-, acetate (1:1)
CID 94613
3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol
CID 18335486
(4Z)-4-[(1-ethyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031058
(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate
CID 18730364
4-((1-ethyl-3,3-dimethyl-3H-indol-1-ium-2-yl)methylene)-2-((1-ethyl-3,3-dimethylindolin-2-ylidene)methyl)-3-oxocyclobut-1-en-1-olate
CID 57968376
3H-Indolium, 2-(3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propenyl)-1,3,3-trimethyl-, formate
CID 44148002

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide?
The IUPAC name of 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide (CID 155895832) is 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide.
What is the SMILES notation for 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide?
The canonical SMILES for 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide is CN1C(=CC=CC(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(=O)O)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide?
The InChIKey is HQLOWBTYMQEOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.HI/c1-29(2)22-15-7-9-17-24(22)31(5)26(29)19-11-13-21(28(33)34)14-12-20-27-30(3,4)23-16-8-10-18-25(23)32(27)6;/h7-20H,1-6H3;1H.
What are the key properties of 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide?
5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide has a molecular weight of 580.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide is sourced from PubChem (CID 155895832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).