[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium

C45H45N2O6+ — CID 177435303

IUPAC[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(c1)OC1=Cc3oc4cc(=[N+](CC)CC)ccc-4c(-c4ccccc4C(=O)OC)c3C(C)C1=C2c1ccccc1C(=O)OC
InChIInChI=1S/C45H45N2O6/c1-8-46(9-2)28-20-22-34-36(24-28)52-38-26-39-41(27(5)40(38)42(34)30-16-12-14-18-32(30)44(48)50-6)43(31-17-13-15-19-33(31)45(49)51-7)35-23-21-29(25-37(35)53-39)47(10-3)11-4/h12-27H,8-11H2,1-7H3/q+1
InChIKeyJUNQEGPIIWCZSP-UHFFFAOYSA-N
MW709.86 g/mol
LogP8.64
Rot. Bonds9

About [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium

[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium (PubChem CID 177435303) has the molecular formula C45H45N2O6+ and a molecular weight of 709.86 g/mol. Its IUPAC name is [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium
PubChem CID177435303
Molecular FormulaC45H45N2O6+
Molecular Weight709.86 g/mol
Exact Mass709.33
IUPAC Name[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(c1)OC1=Cc3oc4cc(=[N+](CC)CC)ccc-4c(-c4ccccc4C(=O)OC)c3C(C)C1=C2c1ccccc1C(=O)OC
InChIInChI=1S/C45H45N2O6/c1-8-46(9-2)28-20-22-34-36(24-28)52-38-26-39-41(27(5)40(38)42(34)30-16-12-14-18-32(30)44(48)50-6)43(31-17-13-15-19-33(31)45(49)51-7)35-23-21-29(25-37(35)53-39)47(10-3)11-4/h12-27H,8-11H2,1-7H3/q+1
InChIKeyJUNQEGPIIWCZSP-UHFFFAOYSA-N
XLogP8.64
TPSA81.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.86
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
CID 177476255
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate
CID 123363819

Frequently Asked Questions

What is the IUPAC name of [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium (CID 177435303) is [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(c1)OC1=Cc3oc4cc(=[N+](CC)CC)ccc-4c(-c4ccccc4C(=O)OC)c3C(C)C1=C2c1ccccc1C(=O)OC.
What is the InChIKey of [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium?
The InChIKey is JUNQEGPIIWCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N2O6/c1-8-46(9-2)28-20-22-34-36(24-28)52-38-26-39-41(27(5)40(38)42(34)30-16-12-14-18-32(30)44(48)50-6)43(31-17-13-15-19-33(31)45(49)51-7)35-23-21-29(25-37(35)53-39)47(10-3)11-4/h12-27H,8-11H2,1-7H3/q+1.
What are the key properties of [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium?
[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium has a molecular weight of 709.86 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 177435303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).