(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

C37H35BrN2 — CID 44669586

IUPAC(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
SMILESCCN1C=C/C(=C\C=C2/CCC(/C=C/c3cc[n+](CC)c4ccccc34)=C2c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C37H35N2.BrH/c1-3-38-26-24-28(33-14-8-10-16-35(33)38)18-20-31-22-23-32(37(31)30-12-6-5-7-13-30)21-19-29-25-27-39(4-2)36-17-11-9-15-34(29)36;/h5-21,24-27H,3-4,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyYLQSMZQSLZCLON-UHFFFAOYSA-M
MW587.61 g/mol
LogP5.78
Rot. Bonds6

About (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

(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 (PubChem CID 44669586) has the molecular formula C37H35BrN2 and a molecular weight of 587.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44669586
Molecular FormulaC37H35BrN2
Molecular Weight587.61 g/mol
Exact Mass586.20
IUPAC Name(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
SMILESCCN1C=C/C(=C\C=C2/CCC(/C=C/c3cc[n+](CC)c4ccccc34)=C2c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C37H35N2.BrH/c1-3-38-26-24-28(33-14-8-10-16-35(33)38)18-20-31-22-23-32(37(31)30-12-6-5-7-13-30)21-19-29-25-27-39(4-2)36-17-11-9-15-34(29)36;/h5-21,24-27H,3-4,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyYLQSMZQSLZCLON-UHFFFAOYSA-M
XLogP5.78
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C=C/C(=C\C=C2/CCC(/C=C/c3cc[n+](CC)c4ccccc34)=C2c2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of (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?
The InChIKey is YLQSMZQSLZCLON-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H35N2.BrH/c1-3-38-26-24-28(33-14-8-10-16-35(33)38)18-20-31-22-23-32(37(31)30-12-6-5-7-13-30)21-19-29-25-27-39(4-2)36-17-11-9-15-34(29)36;/h5-21,24-27H,3-4,22-23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (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?
(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 has a molecular weight of 587.61 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44669586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).