dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane

C155H283Br4Cl4K2N29O29 — CID 158276784

About dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane

dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane (PubChem CID 158276784) has the molecular formula C155H283Br4Cl4K2N29O29 and a molecular weight of 3556.77 g/mol. Its IUPAC name is dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane.

Molecular Properties

• Compound Name: dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane
• PubChem CID: 158276784
• Molecular Formula: C155H283Br4Cl4K2N29O29
• Molecular Weight: 3556.77 g/mol
• Exact Mass: 3548.63
• IUPAC Name: dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane
• SMILES: C.C1CNCCNCCNCCN1.CC(C)(C)OC(=O)NCCCCCCN.CC(C)(C)OC(=O)NCCCCCCNC(=O)CBr.CC(C)(C)OC(=O)NCCCCCCNC(=O)CBr.CC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CC1.CC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCNCCNCCNCC1.CC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCNCCNCCNCC1.CCN(CC)CC.ClC(Cl)Cl.O=C(CBr)OCc1ccccc1.O=C(Cl)CBr.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C48H68N6O9.2C21H44N6O3.2C13H25BrN2O3.C11H24N2O2.C9H9BrO2.C8H20N4.C6H15N.C2H2BrClO.CHCl3.CH2O3.CH4.2K.H/c1-48(2,3)63-47(59)50-24-16-5-4-15-23-49-43(55)33-51-25-27-52(34-44(56)60-37-40-17-9-6-10-18-40)29-31-54(36-46(58)62-39-42-21-13-8-14-22-42)32-30-53(28-26-51)35-45(57)61-38-41-19-11-7-12-20-41;2*1-21(2,3)30-20(29)26-9-7-5-4-6-8-25-19(28)18-27-16-14-23-12-10-22-11-13-24-15-17-27;2*1-13(2,3)19-12(18)16-9-7-5-4-6-8-15-11(17)10-14;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;10-6-9(11)12-7-8-4-2-1-3-5-8;1-2-10-5-6-12-8-7-11-4-3-9-1;1-4-7(5-2)6-3;3-1-2(4)5;2-1(3)4;2-1-4-3;;;;/h6-14,17-22H,4-5,15-16,23-39H2,1-3H3,(H,49,55)(H,50,59);2*22-24H,4-18H2,1-3H3,(H,25,28)(H,26,29);2*4-10H2,1-3H3,(H,15,17)(H,16,18);4-9,12H2,1-3H3,(H,13,14);1-5H,6-7H2;9-12H,1-8H2;4-6H2,1-3H3;1H2;1H;1,3H;1H4;;;/q;;;;;;;;;;;;;2*+1;-1/p-1
• InChIKey: BKOMAEBIDKYDIU-UHFFFAOYSA-M
• XLogP: 10.53
• TPSA: 716.11 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 47
• Rotatable Bonds: 69
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3556.77
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane?

The IUPAC name of dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane (CID 158276784) is dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane.

What is the SMILES notation for dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane?

The canonical SMILES for dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane is C.C1CNCCNCCNCCN1.CC(C)(C)OC(=O)NCCCCCCN.CC(C)(C)OC(=O)NCCCCCCNC(=O)CBr.CC(C)(C)OC(=O)NCCCCCCNC(=O)CBr.CC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CC1.CC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCNCCNCCNCC1.CC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCNCCNCCNCC1.CCN(CC)CC.ClC(Cl)Cl.O=C(CBr)OCc1ccccc1.O=C(Cl)CBr.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane?

The InChIKey is BKOMAEBIDKYDIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H68N6O9.2C21H44N6O3.2C13H25BrN2O3.C11H24N2O2.C9H9BrO2.C8H20N4.C6H15N.C2H2BrClO.CHCl3.CH2O3.CH4.2K.H/c1-48(2,3)63-47(59)50-24-16-5-4-15-23-49-43(55)33-51-25-27-52(34-44(56)60-37-40-17-9-6-10-18-40)29-31-54(36-46(58)62-39-42-21-13-8-14-22-42)32-30-53(28-26-51)35-45(57)61-38-41-19-11-7-12-20-41;2*1-21(2,3)30-20(29)26-9-7-5-4-6-8-25-19(28)18-27-16-14-23-12-10-22-11-13-24-15-17-27;2*1-13(2,3)19-12(18)16-9-7-5-4-6-8-15-11(17)10-14;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;10-6-9(11)12-7-8-4-2-1-3-5-8;1-2-10-5-6-12-8-7-11-4-3-9-1;1-4-7(5-2)6-3;3-1-2(4)5;2-1(3)4;2-1-4-3;;;;/h6-14,17-22H,4-5,15-16,23-39H2,1-3H3,(H,49,55)(H,50,59);2*22-24H,4-18H2,1-3H3,(H,25,28)(H,26,29);2*4-10H2,1-3H3,(H,15,17)(H,16,18);4-9,12H2,1-3H3,(H,13,14);1-5H,6-7H2;9-12H,1-8H2;4-6H2,1-3H3;1H2;1H;1,3H;1H4;;;/q;;;;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane?

dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane has a molecular weight of 3556.77 g/mol, XLogP of 10.53, 69 rotatable bonds, 22 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;benzyl 2-bromoacetate;benzyl 2-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-bromoacetyl chloride;tert-butyl N-(6-aminohexyl)carbamate;bis(tert-butyl N-[6-[(2-bromoacetyl)amino]hexyl]carbamate);bis(tert-butyl N-[6-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexyl]carbamate);chloroform;N,N-diethylethanamine;hydride;methane;oxido formate;1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 158276784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).