bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid

C80H94N4O13S2 — CID 170854395

IUPACbis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccccc1S(=O)(=O)O.CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/2C28H30N2O3.C24H34O7S2/c2*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27/h2*9-18H,5-8H2,1-4H3;12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyDXLGFLNXYRKEAC-UHFFFAOYSA-N
MW1383.78 g/mol
LogP14.89
Rot. Bonds29

About bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid

bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid (PubChem CID 170854395) has the molecular formula C80H94N4O13S2 and a molecular weight of 1383.78 g/mol. Its IUPAC name is bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Namebis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
PubChem CID170854395
Molecular FormulaC80H94N4O13S2
Molecular Weight1383.78 g/mol
Exact Mass1382.63
IUPAC Namebis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccccc1S(=O)(=O)O.CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/2C28H30N2O3.C24H34O7S2/c2*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27/h2*9-18H,5-8H2,1-4H3;12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyDXLGFLNXYRKEAC-UHFFFAOYSA-N
XLogP14.89
TPSA237.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.78
LogP ≤ 514.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid (CID 170854395) is bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid is CCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccccc1S(=O)(=O)O.CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid?
The InChIKey is DXLGFLNXYRKEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30N2O3.C24H34O7S2/c2*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27/h2*9-18H,5-8H2,1-4H3;12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid?
bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid has a molecular weight of 1383.78 g/mol, XLogP of 14.89, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 170854395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).