[5-azanyl-5-[3-[bis[4-azanyl-2-oxidanyl-4-(3-sulfooxybutanoyl)dodecyl]amino]-2-oxidanyl-propyl]-4-oxidanylidene-tridecan-2-yl] hydrogen sulfate

Systemtic Name: [5-azanyl-5-[3-[bis[4-azanyl-2-oxidanyl-4-(3-sulfooxybutanoyl)dodecyl]amino]-2-oxidanyl-propyl]-4-oxidanylidene-tridecan-2-yl] hydrogen sulfate Openeye Name: [4-amino-4-[3-[bis[4-amino-2-hydroxy-4-(3-sulfooxybutanoyl)dodecyl]amino]-2-hydroxy-propyl]-1-methyl-3-oxo-dodecyl] hydrogen sulfate CAS Name: sulfuric acid [5-amino-5-[3-[bis[4-amino-2-hydroxy-4-(1-oxo-3-sulfooxybutyl)dodecyl]amino]-2-hydroxypropyl]-4-oxotridecan-2-yl] ester IUPAC Name: [5-amino-5-[3-[bis[4-amino-2-hydroxy-4-(3-sulfooxybutanoyl)dodecyl]amino]-2-hydroxypropyl]-4-oxotridecan-2-yl] hydrogen sulfate Traditional Name: sulfuric acid [4-amino-4-[3-[bis[4-amino-2-hydroxy-4-(3-sulfoxybutanoyl)dodecyl]amino]-2-hydroxy-propyl]-3-keto-1-methyl-dodecyl] ester Formula: C48H96N4O18S3 MolecularWeight: 1113.48684

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(CC(CN(CC(CC(CCCCCCCC)(C(=O)CC(C)OS(=O)(=O)O)N)O)CC(CC(CCCCCCCC)(C(=O)CC(C)OS(=O)(=O)O)N)O)O)(C(=O)CC(C)OS(=O)(=O)O)N

Isomeric SMILES

CCCCCCCCC(CC(CN(CC(CC(CCCCCCCC)(C(=O)CC(C)OS(=O)(=O)O)N)O)CC(CC(CCCCCCCC)(C(=O)CC(C)OS(=O)(=O)O)N)O)O)(C(=O)CC(C)OS(=O)(=O)O)N

InChI

InChI=1S/C48H96N4O18S3/c1-7-10-13-16-19-22-25-46(49,43(56)28-37(4)68-71(59,60)61)31-40(53)34-52(35-41(54)32-47(50,26-23-20-17-14-11-8-2)44(57)29-38(5)69-72(62,63)64)36-42(55)33-48(51,27-24-21-18-15-12-9-3)45(58)30-39(6)70-73(65,66)67/h37-42,53-55H,7-36,49-51H2,1-6H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)