carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium

C67H88N16O19PTc+ — CID 59044527

About carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium

carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium (PubChem CID 59044527) has the molecular formula C67H88N16O19PTc+ and a molecular weight of 1550.51 g/mol. Its IUPAC name is carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium.

Molecular Properties

• Compound Name: carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium
• PubChem CID: 59044527
• Molecular Formula: C67H88N16O19PTc+
• Molecular Weight: 1550.51 g/mol
• Exact Mass: 1548.52
• IUPAC Name: carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium
• SMILES: CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)c2ccc(N=[N+]=[Tc])nc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O.O=C(NCCO)c1ccc([PH+](c2ccc(C(=O)NCCO)cc2)c2ccc(C(=O)NCCO)cc2)cc1.O=C(O)C[N-]C(CO)(CO)CO
• InChI: InChI=1S/C34H45N12O8.C27H30N3O6P.C6H12NO5.Tc/c1-19(47)15-25-32(53)45-26(16-20-7-10-22(48)11-8-20)33(54)44-24(5-2-3-13-38-29(50)21-9-12-27(46-37)40-17-21)31(52)43-23(6-4-14-39-34(35)36)30(51)41-18-28(49)42-25;31-16-13-28-25(34)19-1-7-22(8-2-19)37(23-9-3-20(4-10-23)26(35)29-14-17-32)24-11-5-21(6-12-24)27(36)30-15-18-33;8-2-6(3-9,4-10)7-1-5(11)12;/h7-12,17,23-26,48H,2-6,13-16,18H2,1H3,(H,38,50)(H,41,51)(H,42,49)(H,43,52)(H,44,54)(H,45,53)(H4,35,36,39);1-12,31-33H,13-18H2,(H,28,34)(H,29,35)(H,30,36);8-10H,1-4H2,(H,11,12);/q-1;;-1;+2/p+1/t23-,24-,25-,26+;;;/m0.../s1
• InChIKey: MXIZHGIXQFKBDE-KEWCQJJBSA-O
• XLogP: -4.58
• TPSA: 575.73 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.51
LogP ≤ 5	-4.58
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium?

The IUPAC name of carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium (CID 59044527) is carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium.

What is the SMILES notation for carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium?

The canonical SMILES for carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium is CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)c2ccc(N=[N+]=[Tc])nc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O.O=C(NCCO)c1ccc([PH+](c2ccc(C(=O)NCCO)cc2)c2ccc(C(=O)NCCO)cc2)cc1.O=C(O)C[N-]C(CO)(CO)CO.

What is the InChIKey of carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium?

The InChIKey is MXIZHGIXQFKBDE-KEWCQJJBSA-O. The full InChI is InChI=1S/C34H45N12O8.C27H30N3O6P.C6H12NO5.Tc/c1-19(47)15-25-32(53)45-26(16-20-7-10-22(48)11-8-20)33(54)44-24(5-2-3-13-38-29(50)21-9-12-27(46-37)40-17-21)31(52)43-23(6-4-14-39-34(35)36)30(51)41-18-28(49)42-25;31-16-13-28-25(34)19-1-7-22(8-2-19)37(23-9-3-20(4-10-23)26(35)29-14-17-32)24-11-5-21(6-12-24)27(36)30-15-18-33;8-2-6(3-9,4-10)7-1-5(11)12;/h7-12,17,23-26,48H,2-6,13-16,18H2,1H3,(H,38,50)(H,41,51)(H,42,49)(H,43,52)(H,44,54)(H,45,53)(H4,35,36,39);1-12,31-33H,13-18H2,(H,28,34)(H,29,35)(H,30,36);8-10H,1-4H2,(H,11,12);/q-1;;-1;+2/p+1/t23-,24-,25-,26+;;;/m0.../s1.

What are the key properties of carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium?

carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium has a molecular weight of 1550.51 g/mol, XLogP of -4.58, 33 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide;[5-[4-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;tris[4-(2-hydroxyethylcarbamoyl)phenyl]phosphanium is sourced from PubChem (CID 59044527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).