2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)

C103H160N24O46 — CID 161265865

About 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)

2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide) (PubChem CID 161265865) has the molecular formula C103H160N24O46 and a molecular weight of 2470.53 g/mol. Its IUPAC name is 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide).

Molecular Properties

• Compound Name: 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)
• PubChem CID: 161265865
• Molecular Formula: C103H160N24O46
• Molecular Weight: 2470.53 g/mol
• Exact Mass: 2469.09
• IUPAC Name: 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)
• SMILES: CN(C)CCN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)O)CC(=O)O)CC1.CN(CCN1CCN(CCN(C)CC(=O)O)CCN(CC(Cc2ccc([N+](=O)[O-])cc2)NCC(=O)O)CC1)CC(=O)O.CN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)O)CC(=O)O)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C37H61N9O14.C34H54N8O14.C27H45N7O8.5CO2/c1-38(2)7-8-39-9-10-40(15-19-43(23-32(47)48)24-33(49)50)11-12-41(16-20-44(25-34(51)52)26-35(53)54)14-18-42(17-13-39)22-31(45(27-36(55)56)28-37(57)58)21-29-3-5-30(6-4-29)46(59)60;1-35-6-8-36(13-16-39(20-29(43)44)21-30(45)46)10-11-37(14-17-40(22-31(47)48)23-32(49)50)12-15-38(9-7-35)19-28(41(24-33(51)52)25-34(53)54)18-26-2-4-27(5-3-26)42(55)56;1-29(20-26(37)38)7-9-31-11-12-32(10-8-30(2)21-27(39)40)14-16-33(15-13-31)19-23(28-18-25(35)36)17-22-3-5-24(6-4-22)34(41)42;5*2-1-3/h3-6,31H,7-28H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58);2-5,28H,6-25H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);3-6,23,28H,7-21H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)
• InChIKey: VDEGLYGNXBGQOE-UHFFFAOYSA-N
• XLogP: -8.31
• TPSA: 936.45 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 52
• Rotatable Bonds: 69
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2470.53
LogP ≤ 5	-8.31
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)?

The IUPAC name of 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide) (CID 161265865) is 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide).

What is the SMILES notation for 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)?

The canonical SMILES for 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide) is CN(C)CCN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)O)CC(=O)O)CC1.CN(CCN1CCN(CCN(C)CC(=O)O)CCN(CC(Cc2ccc([N+](=O)[O-])cc2)NCC(=O)O)CC1)CC(=O)O.CN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)O)CC(=O)O)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)?

The InChIKey is VDEGLYGNXBGQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N9O14.C34H54N8O14.C27H45N7O8.5CO2/c1-38(2)7-8-39-9-10-40(15-19-43(23-32(47)48)24-33(49)50)11-12-41(16-20-44(25-34(51)52)26-35(53)54)14-18-42(17-13-39)22-31(45(27-36(55)56)28-37(57)58)21-29-3-5-30(6-4-29)46(59)60;1-35-6-8-36(13-16-39(20-29(43)44)21-30(45)46)10-11-37(14-17-40(22-31(47)48)23-32(49)50)12-15-38(9-7-35)19-28(41(24-33(51)52)25-34(53)54)18-26-2-4-27(5-3-26)42(55)56;1-29(20-26(37)38)7-9-31-11-12-32(10-8-30(2)21-27(39)40)14-16-33(15-13-31)19-23(28-18-25(35)36)17-22-3-5-24(6-4-22)34(41)42;5*2-1-3/h3-6,31H,7-28H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58);2-5,28H,6-25H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);3-6,23,28H,7-21H2,1-2H3,(H,35,36)(H,37,38)(H,39,40);;;;;.

What are the key properties of 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide)?

2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide) has a molecular weight of 2470.53 g/mol, XLogP of -8.31, 69 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-[2-(dimethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(carboxymethyl)amino]acetic acid;2-[[1-[4,7-bis[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]-3-(4-nitrophenyl)propan-2-yl]amino]acetic acid;pentakis(carbon dioxide) is sourced from PubChem (CID 161265865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).