10-{5-[(3-{2-[2-(3-{6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamido}propoxy)ethoxy]ethoxy}propyl)carbamoyl]pentyl}-3,6-bis(dimethylamino)acridin-10-ium diiodide

• ChemBase ID: 127539
• Molecular Formular: C56H80I2N8O5
• Molecular Mass: 1199.09394
• Monoisotopic Mass: 1198.4341137
• SMILES: O=C(NCCCOCCOCCOCCCNC(=O)CCCCC[n+]1c2c(ccc(N(C)C)c2)cc2c1cc(N(C)C)cc2)CCCCC[n+]1c2c(ccc(N(C)C)c2)cc2c1cc(N(C)C)cc2.[I-].[I-]
• Canonical SMILES: O=C(NCCCOCCOCCOCCCNC(=O)CCCCC[n+]1c2cc(ccc2cc2c1cc(cc2)N(C)C)N(C)C)CCCCC[n+]1c2cc(ccc2cc2c1cc(cc2)N(C)C)N(C)C.[I-].[I-]
• InChI: InChI=1S/C56H78N8O5.2HI/c1-59(2)47-23-19-43-37-44-20-24-48(60(3)4)40-52(44)63(51(43)39-47)29-13-9-11-17-55(65)57-27-15-31-67-33-35-69-36-34-68-32-16-28-58-56(66)18-12-10-14-30-64-53-41-49(61(5)6)25-21-45(53)38-46-22-26-50(62(7)8)42-54(46)64;;/h19-26,37-42H,9-18,27-36H2,1-8H3;2*1H
• InChIKey: TWYVVGMYFLAQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{5-[(3-{2-[2-(3-{6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamido}propoxy)ethoxy]ethoxy}propyl)carbamoyl]pentyl}-3,6-bis(dimethylamino)acridin-10-ium diiodide
• IUPAC Traditional name: 10-{5-[(3-{2-[2-(3-{6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamido}propoxy)ethoxy]ethoxy}propyl)carbamoyl]pentyl}-3,6-bis(dimethylamino)acridin-10-ium diiodide
• Synonyms: Dye No. 20, AOAO-13; GelGreen

Database IDs

• PubChem SID: 162221858
• PubChem CID: 11857532
• Wikipedia Title: GelGreen

CALCULATED PROPERTIES

• Acid pKa: 15.302389
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.4431682
• LogD (pH = 7.4): -1.4414015
• Log P: -1.441379
• Molar Refractivity: 286.9503 cm^3
• Polarizability: 112.88445 Å^3
• Polar Surface Area: 106.61 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: > 100 °C

Safety Information

• Risk Statements: R25 R36/37/38
• Safety Statements: S22 S24/25 S26 S36/37/39 S45 S53
• NFPA704:
  

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