2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid; 13-dodecylpentacosan-13-ylazanium

Systemtic Name: 2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid; 13-dodecylpentacosan-13-ylazanium Openeye Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid; 1,1-didodecyltridecylammonium CAS Name: 2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid; 13-dodecylpentacosan-13-ylammonium IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid; 13-dodecylpentacosan-13-ylazanium Traditional Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid; 1,1-dilauryltridecylammonium Formula: C57H100N9O5+ MolecularWeight: 991.4612

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)[NH3+].CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)[NH3+].CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C37H77N.C20H22N8O5/c1-4-7-10-13-16-19-22-25-28-31-34-37(38,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h4-36,38H2,1-3H3;2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p+1