bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate

C79H93N4O10S+ — CID 123363819

IUPACbis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate
SMILESCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)cc1C.CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/2C29H33N2O3.C21H28O4S/c2*1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;1-3-4-5-6-7-8-10-18-13-14-20(15-17(18)2)25-19-11-9-12-21(16-19)26(22,23)24/h2*10-19H,6-9H2,1-5H3;9,11-16H,3-8,10H2,1-2H3,(H,22,23,24)/q2*+1;/p-1
InChIKeyWINACVDPVJZYID-UHFFFAOYSA-M
MW1290.70 g/mol
LogP16.89
Rot. Bonds24

About bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate

bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate (PubChem CID 123363819) has the molecular formula C79H93N4O10S+ and a molecular weight of 1290.70 g/mol. Its IUPAC name is bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namebis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate
PubChem CID123363819
Molecular FormulaC79H93N4O10S+
Molecular Weight1290.70 g/mol
Exact Mass1289.66
IUPAC Namebis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate
SMILESCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)cc1C.CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/2C29H33N2O3.C21H28O4S/c2*1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;1-3-4-5-6-7-8-10-18-13-14-20(15-17(18)2)25-19-11-9-12-21(16-19)26(22,23)24/h2*10-19H,6-9H2,1-5H3;9,11-16H,3-8,10H2,1-2H3,(H,22,23,24)/q2*+1;/p-1
InChIKeyWINACVDPVJZYID-UHFFFAOYSA-M
XLogP16.89
TPSA157.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.70
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 122498144
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187

Frequently Asked Questions

What is the IUPAC name of bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate?
The IUPAC name of bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate (CID 123363819) is bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate.
What is the SMILES notation for bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate?
The canonical SMILES for bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate is CCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)cc1C.CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate?
The InChIKey is WINACVDPVJZYID-UHFFFAOYSA-M. The full InChI is InChI=1S/2C29H33N2O3.C21H28O4S/c2*1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;1-3-4-5-6-7-8-10-18-13-14-20(15-17(18)2)25-19-11-9-12-21(16-19)26(22,23)24/h2*10-19H,6-9H2,1-5H3;9,11-16H,3-8,10H2,1-2H3,(H,22,23,24)/q2*+1;/p-1.
What are the key properties of bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate?
bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate has a molecular weight of 1290.70 g/mol, XLogP of 16.89, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis([6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium);3-(3-methyl-4-octylphenoxy)benzenesulfonate is sourced from PubChem (CID 123363819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).