7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid

C27H39N2O4+ — CID 164531686

IUPAC7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid
SMILESCC.CCCCCC(=O)O.CCN(CC)c1ccc2cc(-c3cc[nH+]c(C)c3)c(=O)oc2c1
InChIInChI=1S/C19H20N2O2.C6H12O2.C2H6/c1-4-21(5-2)16-7-6-15-11-17(19(22)23-18(15)12-16)14-8-9-20-13(3)10-14;1-2-3-4-5-6(7)8;1-2/h6-12H,4-5H2,1-3H3;2-5H2,1H3,(H,7,8);1-2H3/p+1
InChIKeyHSHGKCSRUMVJDY-UHFFFAOYSA-O
MW455.62 g/mol
LogP6.11
Rot. Bonds8

About 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid

7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid (PubChem CID 164531686) has the molecular formula C27H39N2O4+ and a molecular weight of 455.62 g/mol. Its IUPAC name is 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid.

Molecular Properties

Compound Name7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid
PubChem CID164531686
Molecular FormulaC27H39N2O4+
Molecular Weight455.62 g/mol
Exact Mass455.29
IUPAC Name7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid
SMILESCC.CCCCCC(=O)O.CCN(CC)c1ccc2cc(-c3cc[nH+]c(C)c3)c(=O)oc2c1
InChIInChI=1S/C19H20N2O2.C6H12O2.C2H6/c1-4-21(5-2)16-7-6-15-11-17(19(22)23-18(15)12-16)14-8-9-20-13(3)10-14;1-2-3-4-5-6(7)8;1-2/h6-12H,4-5H2,1-3H3;2-5H2,1H3,(H,7,8);1-2H3/p+1
InChIKeyHSHGKCSRUMVJDY-UHFFFAOYSA-O
XLogP6.11
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
CID 87585315
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate
CID 10792084
3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one
CID 3518661
7-(diethylamino)-3-pyridin-3-ylchromen-2-one
CID 89474400
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid?
The IUPAC name of 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid (CID 164531686) is 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid.
What is the SMILES notation for 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid?
The canonical SMILES for 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid is CC.CCCCCC(=O)O.CCN(CC)c1ccc2cc(-c3cc[nH+]c(C)c3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid?
The InChIKey is HSHGKCSRUMVJDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O2.C6H12O2.C2H6/c1-4-21(5-2)16-7-6-15-11-17(19(22)23-18(15)12-16)14-8-9-20-13(3)10-14;1-2-3-4-5-6(7)8;1-2/h6-12H,4-5H2,1-3H3;2-5H2,1H3,(H,7,8);1-2H3/p+1.
What are the key properties of 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid?
7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid has a molecular weight of 455.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid is sourced from PubChem (CID 164531686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).