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Basic information
- CAS
26280-73-9- Standard SMILES
CC(=O)NCc1c(I)c(NC(=O)CCCCCC(=O)Nc2c(I)c(CNC(C)=O)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I- InChIKey
VIUSPLNTYLTBTQ-UHFFFAOYSA-N- Molecular formula
- C27H26I6N4O8
- Average molar mass
- 1,295.9 g/mol
- Monoisotopic mass
- 1,295.6019
Names & identifiers
- Preferred name
- Benzoic acid, 3,3'-(pimeloyldiimino)bis(5-(acetamidomethyl)-2,4,6-triiodo-
- IUPAC
- 3-(acetamidomethyl)-5-[[7-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-7-oxoheptanoyl]amino]-2,4,6-triiodobenzoic acid
Names & synonyms
BRN 2800649BENZOIC ACID, 3,3'-(PIMELOYLDIIMINO)BIS(5-(ACETAMIDOMETHYL)-2,4,6-TRIIODO-26280-73-9DTXSID501809073,3'-(Heptanedioyldiimino)bis(5-(acetamidomethyl)-2,4,6-triiodobenzoic acid)RefChem:326957DTXCID501033983,3'-[(1,7-Dioxoheptane-1,7-diyl)bis(azanediyl)]bis[5-(acetamidomethyl)-2,4,6-triiodobenzoic acid]
Database identifiers
- CAS
26280-73-9- PubChem CID
- 33464
- DTXSID
DTXSID50180907- Nikkaji
- J83.493I
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 14
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
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Compound notes
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