(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide

C35H31IN2 — CID 44669393

IUPAC(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide
SMILESCN1C=C/C(=C\C=C2/CCC(/C=C/c3cc[n+](C)c4ccccc34)=C2c2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C35H31N2.HI/c1-36-24-22-26(31-12-6-8-14-33(31)36)16-18-29-20-21-30(35(29)28-10-4-3-5-11-28)19-17-27-23-25-37(2)34-15-9-7-13-32(27)34;/h3-19,22-25H,20-21H2,1-2H3;1H/q+1;/p-1
InChIKeyVDFJTRQHOOHTFH-UHFFFAOYSA-M
MW606.55 g/mol
LogP4.90
Rot. Bonds4

About (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide

(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide (PubChem CID 44669393) has the molecular formula C35H31IN2 and a molecular weight of 606.55 g/mol. Its IUPAC name is (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide.

Molecular Properties

Compound Name(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide
PubChem CID44669393
Molecular FormulaC35H31IN2
Molecular Weight606.55 g/mol
Exact Mass606.15
IUPAC Name(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide
SMILESCN1C=C/C(=C\C=C2/CCC(/C=C/c3cc[n+](C)c4ccccc34)=C2c2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C35H31N2.HI/c1-36-24-22-26(31-12-6-8-14-33(31)36)16-18-29-20-21-30(35(29)28-10-4-3-5-11-28)19-17-27-23-25-37(2)34-15-9-7-13-32(27)34;/h3-19,22-25H,20-21H2,1-2H3;1H/q+1;/p-1
InChIKeyVDFJTRQHOOHTFH-UHFFFAOYSA-M
XLogP4.90
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate
CID 159192362
(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline
CID 171517560
(4E)-1-ethyl-4-[(2E)-2-[3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline bromide
CID 44669586
(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
CID 20641135
4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59171305
[1-methyl-4-[3-(1-methylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium-3-yl]methanol
CID 174145762
4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
CID 173497507
1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide
CID 54608217
(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
CID 56845169
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
4-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101385220

Frequently Asked Questions

What is the IUPAC name of (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide?
The IUPAC name of (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide (CID 44669393) is (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide.
What is the SMILES notation for (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide?
The canonical SMILES for (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide is CN1C=C/C(=C\C=C2/CCC(/C=C/c3cc[n+](C)c4ccccc34)=C2c2ccccc2)c2ccccc21.[I-].
What is the InChIKey of (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide?
The InChIKey is VDFJTRQHOOHTFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H31N2.HI/c1-36-24-22-26(31-12-6-8-14-33(31)36)16-18-29-20-21-30(35(29)28-10-4-3-5-11-28)19-17-27-23-25-37(2)34-15-9-7-13-32(27)34;/h3-19,22-25H,20-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide?
(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide has a molecular weight of 606.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide is sourced from PubChem (CID 44669393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).