2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite

C30H32ClN2O3+ — CID 171517562

IUPAC2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite
SMILESCOCl.OCCN1C=C/C(=C/C=C/C=C/C=C/c2cc[n+](CCO)c3ccccc23)c2ccccc21
InChIInChI=1S/C29H29N2O2.CH3ClO/c32-22-20-30-18-16-24(26-12-6-8-14-28(26)30)10-4-2-1-3-5-11-25-17-19-31(21-23-33)29-15-9-7-13-27(25)29;1-3-2/h1-19,32-33H,20-23H2;1H3/q+1;
InChIKeyDHJTVDCQWAJSAM-UHFFFAOYSA-N
MW504.05 g/mol
LogP5.44
Rot. Bonds8

About 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite

2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite (PubChem CID 171517562) has the molecular formula C30H32ClN2O3+ and a molecular weight of 504.05 g/mol. Its IUPAC name is 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite.

Molecular Properties

Compound Name2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite
PubChem CID171517562
Molecular FormulaC30H32ClN2O3+
Molecular Weight504.05 g/mol
Exact Mass503.21
IUPAC Name2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite
SMILESCOCl.OCCN1C=C/C(=C/C=C/C=C/C=C/c2cc[n+](CCO)c3ccccc23)c2ccccc21
InChIInChI=1S/C29H29N2O2.CH3ClO/c32-22-20-30-18-16-24(26-12-6-8-14-28(26)30)10-4-2-1-3-5-11-25-17-19-31(21-23-33)29-15-9-7-13-27(25)29;1-3-2/h1-19,32-33H,20-23H2;1H3/q+1;
InChIKeyDHJTVDCQWAJSAM-UHFFFAOYSA-N
XLogP5.44
TPSA56.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
CID 174145759
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
2-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164992820
2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164820490
3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid
CID 59924007
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
CID 20641135
2-[(4Z)-4-[(E)-but-2-enylidene]quinolin-1-yl]ethanol
CID 171517553
(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
CID 88748709
(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate
CID 73012316
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
CID 73176251

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite?
The IUPAC name of 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite (CID 171517562) is 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite.
What is the SMILES notation for 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite?
The canonical SMILES for 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite is COCl.OCCN1C=C/C(=C/C=C/C=C/C=C/c2cc[n+](CCO)c3ccccc23)c2ccccc21.
What is the InChIKey of 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite?
The InChIKey is DHJTVDCQWAJSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O2.CH3ClO/c32-22-20-30-18-16-24(26-12-6-8-14-28(26)30)10-4-2-1-3-5-11-25-17-19-31(21-23-33)29-15-9-7-13-27(25)29;1-3-2/h1-19,32-33H,20-23H2;1H3/q+1;.
What are the key properties of 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite?
2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite has a molecular weight of 504.05 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite is sourced from PubChem (CID 171517562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).