1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline

C37H38N3+ — CID 58583781

IUPAC1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline
SMILESCCN1C(=CC(=Cc2ccc3ccccc3[n+]2CC)CC2C=Cc3ccccc3N2CC)C=Cc2ccccc21
InChIInChI=1S/C37H38N3/c1-4-38-32(22-19-29-13-7-10-16-35(29)38)25-28(26-33-23-20-30-14-8-11-17-36(30)39(33)5-2)27-34-24-21-31-15-9-12-18-37(31)40(34)6-3/h7-26,34H,4-6,27H2,1-3H3/q+1
InChIKeyUJJBGWFDLHCFLD-UHFFFAOYSA-N
MW524.73 g/mol
LogP8.28
Rot. Bonds7

About 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline

1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline (PubChem CID 58583781) has the molecular formula C37H38N3+ and a molecular weight of 524.73 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline.

Molecular Properties

Compound Name1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline
PubChem CID58583781
Molecular FormulaC37H38N3+
Molecular Weight524.73 g/mol
Exact Mass524.31
IUPAC Name1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline
SMILESCCN1C(=CC(=Cc2ccc3ccccc3[n+]2CC)CC2C=Cc3ccccc3N2CC)C=Cc2ccccc21
InChIInChI=1S/C37H38N3/c1-4-38-32(22-19-29-13-7-10-16-35(29)38)25-28(26-33-23-20-30-14-8-11-17-36(30)39(33)5-2)27-34-24-21-31-15-9-12-18-37(31)40(34)6-3/h7-26,34H,4-6,27H2,1-3H3/q+1
InChIKeyUJJBGWFDLHCFLD-UHFFFAOYSA-N
XLogP8.28
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione
CID 173492811
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline
CID 162118638
1-ethyl-2-[2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]quinoline iodide
CID 53422446
(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 54603538
(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
CID 135848158
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
CID 171149843
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 117069348

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline?
The IUPAC name of 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline (CID 58583781) is 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline.
What is the SMILES notation for 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline?
The canonical SMILES for 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline is CCN1C(=CC(=Cc2ccc3ccccc3[n+]2CC)CC2C=Cc3ccccc3N2CC)C=Cc2ccccc21.
What is the InChIKey of 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline?
The InChIKey is UJJBGWFDLHCFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N3/c1-4-38-32(22-19-29-13-7-10-16-35(29)38)25-28(26-33-23-20-30-14-8-11-17-36(30)39(33)5-2)27-34-24-21-31-15-9-12-18-37(31)40(34)6-3/h7-26,34H,4-6,27H2,1-3H3/q+1.
What are the key properties of 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline?
1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline has a molecular weight of 524.73 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline is sourced from PubChem (CID 58583781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).