3,8-Diamino-6-[4-[13-carboxy-9,12-bis(carboxymethyl)-1,7-dioxo-2,6,9,12-tetraazatridec-1-yl]phenyl]-5-methylphenanthridinium

Base Information

• Chemical Name: 3,8-Diamino-6-[4-[13-carboxy-9,12-bis(carboxymethyl)-1,7-dioxo-2,6,9,12-tetraazatridec-1-yl]phenyl]-5-methylphenanthridinium
• CAS No.: 80082-09-3
• Molecular Formula: C34H40 N7 O8
• Molecular Weight: 388.26172
• European Community (EC) Number: 621-055-2
• DSSTox Substance ID: DTXSID801103897
• Mol file: 80082-09-3.mol

Synonyms:DTXSID801103897;3,8-Diamino-6-[4-[13-carboxy-9,12-bis(carboxymethyl)-1,7-dioxo-2,6,9,12-tetraazatridec-1-yl]phenyl]-5-methylphenanthridinium;80082-09-3

Chemical Property of 3,8-Diamino-6-[4-[13-carboxy-9,12-bis(carboxymethyl)-1,7-dioxo-2,6,9,12-tetraazatridec-1-yl]phenyl]-5-methylphenanthridinium

Chemical Property:

• Storage Temp.: −20°C
• XLogP3: -2.9
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 17
• Exact Mass: 674.29383626
• Heavy Atom Count: 49
• Complexity: 1140

Purity/Quality:

98.5% ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

Useful:

• Canonical SMILES: C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=C(C=C4)C(=O)NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N)N