2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide

C32H34ClIN2 — CID 44669270

IUPAC2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide
SMILESCCN1/C(=C/C=C2\CCCC(/C=C/c3ccc4ccccc4[n+]3CC)=C2Cl)C=CC2C=CC=CC21.[I-]
InChIInChI=1S/C32H34ClN2.HI/c1-3-34-28(20-16-24-10-5-7-14-30(24)34)22-18-26-12-9-13-27(32(26)33)19-23-29-21-17-25-11-6-8-15-31(25)35(29)4-2;/h5-8,10-11,14-24,30H,3-4,9,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyXXHSRPHMYYGPTA-UHFFFAOYSA-M
MW609.00 g/mol
LogP4.65
Rot. Bonds5

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide (PubChem CID 44669270) has the molecular formula C32H34ClIN2 and a molecular weight of 609.00 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide
PubChem CID44669270
Molecular FormulaC32H34ClIN2
Molecular Weight609.00 g/mol
Exact Mass608.15
IUPAC Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide
SMILESCCN1/C(=C/C=C2\CCCC(/C=C/c3ccc4ccccc4[n+]3CC)=C2Cl)C=CC2C=CC=CC21.[I-]
InChIInChI=1S/C32H34ClN2.HI/c1-3-34-28(20-16-24-10-5-7-14-30(24)34)22-18-26-12-9-13-27(32(26)33)19-23-29-21-17-25-11-6-8-15-31(25)35(29)4-2;/h5-8,10-11,14-24,30H,3-4,9,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyXXHSRPHMYYGPTA-UHFFFAOYSA-M
XLogP4.65
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.00
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide (CID 44669270) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide is CCN1/C(=C/C=C2\CCCC(/C=C/c3ccc4ccccc4[n+]3CC)=C2Cl)C=CC2C=CC=CC21.[I-].
What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide?
The InChIKey is XXHSRPHMYYGPTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H34ClN2.HI/c1-3-34-28(20-16-24-10-5-7-14-30(24)34)22-18-26-12-9-13-27(32(26)33)19-23-29-21-17-25-11-6-8-15-31(25)35(29)4-2;/h5-8,10-11,14-24,30H,3-4,9,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide?
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide has a molecular weight of 609.00 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide is sourced from PubChem (CID 44669270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).