[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C40H43N2O4+ — CID 102166653

IUPAC[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCCCOc1ccc2cc(-c3ccc(-c4c5ccc(=[N+](CC)CC)cc-5oc5cc(N(CC)CC)ccc45)cc3)c(=O)oc2c1
InChIInChI=1S/C40H43N2O4/c1-6-11-22-44-32-19-16-29-23-35(40(43)46-36(29)26-32)27-12-14-28(15-13-27)39-33-20-17-30(41(7-2)8-3)24-37(33)45-38-25-31(18-21-34(38)39)42(9-4)10-5/h12-21,23-26H,6-11,22H2,1-5H3/q+1
InChIKeyYKDUUFUXCZWEJU-UHFFFAOYSA-N
MW615.79 g/mol
LogP8.82
Rot. Bonds11

About [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 102166653) has the molecular formula C40H43N2O4+ and a molecular weight of 615.79 g/mol. Its IUPAC name is [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID102166653
Molecular FormulaC40H43N2O4+
Molecular Weight615.79 g/mol
Exact Mass615.32
IUPAC Name[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCCCOc1ccc2cc(-c3ccc(-c4c5ccc(=[N+](CC)CC)cc-5oc5cc(N(CC)CC)ccc45)cc3)c(=O)oc2c1
InChIInChI=1S/C40H43N2O4/c1-6-11-22-44-32-19-16-29-23-35(40(43)46-36(29)26-32)27-12-14-28(15-13-27)39-33-20-17-30(41(7-2)8-3)24-37(33)45-38-25-31(18-21-34(38)39)42(9-4)10-5/h12-21,23-26H,6-11,22H2,1-5H3/q+1
InChIKeyYKDUUFUXCZWEJU-UHFFFAOYSA-N
XLogP8.82
TPSA58.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
CID 16524
[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide
CID 46832172
[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium
CID 155285787
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112388
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
CID 160946674
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265

Frequently Asked Questions

What is the IUPAC name of [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 102166653) is [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCCCOc1ccc2cc(-c3ccc(-c4c5ccc(=[N+](CC)CC)cc-5oc5cc(N(CC)CC)ccc45)cc3)c(=O)oc2c1.
What is the InChIKey of [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is YKDUUFUXCZWEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N2O4/c1-6-11-22-44-32-19-16-29-23-35(40(43)46-36(29)26-32)27-12-14-28(15-13-27)39-33-20-17-30(41(7-2)8-3)24-37(33)45-38-25-31(18-21-34(38)39)42(9-4)10-5/h12-21,23-26H,6-11,22H2,1-5H3/q+1.
What are the key properties of [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 615.79 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 102166653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).