None

AlkaPlorer ID: AK318841

Synonym: None

IUPAC Name: None

Structure

SMILES: N=C(N)NCCCCN=C(O)C1C2=CC(/C=C/C(O)=NCCCCNC(=[NH2+])[NH3+])=CC=C2OC1C1=CC=C(O)C=C1

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InChI: InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+2/b12-6+

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InChIKey: KVYNYRIOAYQBFK-WUXMJOGZSA-P

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Reference

PubChem CID: 46173494

NPASS: NPC178868

Properties Information

Molecule Weight: 552.6800000000004

TPSA: 221.8

MolLogP: 0.5257700000000045

Number of H-Donors: 9

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT017445 NC(N)=NCCCCNC(=O)/C=C/c1ccc(O)cc1.NC(N)=NCCCCNC(=O)/C=C/c1ccc(O)cc1>>NC(N)=NCCCCNC(=O)/C=C/c1ccc2c(c1)C(C(=O)NCCCCN=C(N)N)C(c1ccc(O)cc1)O2 RXN-11292