Einecs 259-375-6

Base Information

• Chemical Name: Einecs 259-375-6
• CAS No.: 54849-69-3
• Deprecated CAS: 55281-21-5,58984-24-0,90457-18-4,144414-74-4
• Molecular Formula: C56H73N5O8S2
• Molecular Weight: 1008.34
• Hs Code.: 32042000
• European Community (EC) Number: 259-375-6
• Mol file: 54849-69-3.mol

Synonyms:EINECS 259-375-6;54849-69-3;N,N-diethylethanamine;3-[(2Z)-2-[(2Z)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;IR 144;C50H58N4O8S2.C6H15N;C50-H58-N4-O8-S2.C6-H15-N

Chemical Property of Einecs 259-375-6

Chemical Property:

• PSA: 170.60000
• LogP: 11.97800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 14
• Exact Mass: 1007.49005665
• Heavy Atom Count: 71
• Complexity: 2130

Purity/Quality:

>98% ^*data from raw suppliers

IR-144 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Dyes -> Other Dyes
• Canonical SMILES: CCN(CC)CC.CCOC(=O)N1CC[N+](=C2C(=CC=C3C(C4=C(N3CCCS(=O)(=O)O)C=CC5=CC=CC=C54)(C)C)CCC2=CC=C6C(C7=C(N6CCCS(=O)(=O)[O-])C=CC8=CC=CC=C87)(C)C)CC1
• Isomeric SMILES: CCN(CC)CC.CCOC(=O)N1CC[N+](=C\2/C(=C/C=C/3\C(C4=C(N3CCCS(=O)(=O)O)C=CC5=CC=CC=C54)(C)C)/CC/C2=C/C=C\6/C(C7=C(N6CCCS(=O)(=O)[O-])C=CC8=CC=CC=C87)(C)C)CC1

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