1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride

C25H27ClN2 — CID 137221151

IUPAC1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride
SMILESC(=CC=CN1CCCc2ccccc21)C=C/C=[N+]1\CCCc2ccccc21.[Cl-]
InChIInChI=1S/C25H27N2.ClH/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27;/h1-9,12-13,16-19H,10-11,14-15,20-21H2;1H/q+1;/p-1
InChIKeyZWYVMSTUSIGWQG-UHFFFAOYSA-M
MW390.96 g/mol
LogP2.43
Rot. Bonds4

About 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride

1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride (PubChem CID 137221151) has the molecular formula C25H27ClN2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride.

Molecular Properties

Compound Name1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride
PubChem CID137221151
Molecular FormulaC25H27ClN2
Molecular Weight390.96 g/mol
Exact Mass390.19
IUPAC Name1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride
SMILESC(=CC=CN1CCCc2ccccc21)C=C/C=[N+]1\CCCc2ccccc21.[Cl-]
InChIInChI=1S/C25H27N2.ClH/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27;/h1-9,12-13,16-19H,10-11,14-15,20-21H2;1H/q+1;/p-1
InChIKeyZWYVMSTUSIGWQG-UHFFFAOYSA-M
XLogP2.43
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride
CID 126960850
4-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-phenyl-1,2-oxazol-5-one
CID 59886123
1-oxido-3,4-dihydro-2H-quinoline
CID 18542548
(5Z)-5-[(Z)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252865
3,4-dihydro-2H-quinoline-1-carbaldehyde;1,2,3,4-tetrahydroquinoline
CID 157192076
(5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6535048
1-fluoro-3,4-dihydro-2H-quinoline
CID 141340619
ethane;1-methyl-3,4-dihydro-2H-quinoline
CID 91236662
methane;1-methyl-3,4-dihydro-2H-quinoline
CID 158932753
(3E)-3-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-1-methylindol-2-one
CID 113217969
5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3501519
3,4-dihydro-2H-quinoline-1-carbaldehyde;1-formyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
CID 158071157

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride?
The IUPAC name of 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride (CID 137221151) is 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride.
What is the SMILES notation for 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride?
The canonical SMILES for 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride is C(=CC=CN1CCCc2ccccc21)C=C/C=[N+]1\CCCc2ccccc21.[Cl-].
What is the InChIKey of 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride?
The InChIKey is ZWYVMSTUSIGWQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2.ClH/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27;/h1-9,12-13,16-19H,10-11,14-15,20-21H2;1H/q+1;/p-1.
What are the key properties of 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride?
1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride has a molecular weight of 390.96 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline chloride is sourced from PubChem (CID 137221151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).