1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol

C92H122N22O25S4 — CID 91270265

About 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol

1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol (PubChem CID 91270265) has the molecular formula C92H122N22O25S4 and a molecular weight of 2064.38 g/mol. Its IUPAC name is 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol.

Molecular Properties

• Compound Name: 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol
• PubChem CID: 91270265
• Molecular Formula: C92H122N22O25S4
• Molecular Weight: 2064.38 g/mol
• Exact Mass: 2062.78
• IUPAC Name: 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol
• SMILES: CC(=O)C(CNC(=O)c1cn(CCCNC(=O)CN2CCN(C)CCN(CO)CCN(CO)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CC(=O)C(CNC(=O)c1cn(CCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)c2ccc(N/N=C\c3ccccc3S(=O)(=O)O)nc2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CO.CO.O=C=O
• InChI: InChI=1S/C46H51N11O13S3.C43H63N11O8S.CO2.2CH4O/c1-27-18-28(2)42(29(3)19-27)72(66,67)56-36(30(4)58)24-51-44(61)35-25-57(38-20-31(10-12-34(38)41(35)59)21-52-46-48-15-16-49-46)17-7-14-47-45(62)37(26-71(63,64)65)54-43(60)33-11-13-40(50-22-33)55-53-23-32-8-5-6-9-39(32)73(68,69)70;1-30-21-31(2)41(32(3)22-30)63(61,62)49-37(33(4)57)25-47-42(60)36-26-54(38-23-34(7-8-35(38)40(36)59)24-48-43-45-10-11-46-43)12-6-9-44-39(58)27-51-15-13-50(5)14-16-52(28-55)19-20-53(29-56)18-17-51;2-1-3;2*1-2/h5-6,8-13,15-16,18-20,22-23,25,36-37,56H,7,14,17,21,24,26H2,1-4H3,(H,47,62)(H,50,55)(H,51,61)(H,54,60)(H2,48,49,52)(H,63,64,65)(H,68,69,70);7-8,10-11,21-23,26,37,49,55-56H,6,9,12-20,24-25,27-29H2,1-5H3,(H,44,58)(H,47,60)(H2,45,46,48);;2*2H,1H3/b53-23-;;;;/t36?,37-;;;;/m0..../s1
• InChIKey: IEJTZMVRAFWOKW-IYUQUBNPSA-N
• XLogP: 1.03
• TPSA: 671.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 41
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.38
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol?

The IUPAC name of 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol (CID 91270265) is 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol.

What is the SMILES notation for 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol?

The canonical SMILES for 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol is CC(=O)C(CNC(=O)c1cn(CCCNC(=O)CN2CCN(C)CCN(CO)CCN(CO)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CC(=O)C(CNC(=O)c1cn(CCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)c2ccc(N/N=C\c3ccccc3S(=O)(=O)O)nc2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.CO.CO.O=C=O.

What is the InChIKey of 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol?

The InChIKey is IEJTZMVRAFWOKW-IYUQUBNPSA-N. The full InChI is InChI=1S/C46H51N11O13S3.C43H63N11O8S.CO2.2CH4O/c1-27-18-28(2)42(29(3)19-27)72(66,67)56-36(30(4)58)24-51-44(61)35-25-57(38-20-31(10-12-34(38)41(35)59)21-52-46-48-15-16-49-46)17-7-14-47-45(62)37(26-71(63,64)65)54-43(60)33-11-13-40(50-22-33)55-53-23-32-8-5-6-9-39(32)73(68,69)70;1-30-21-31(2)41(32(3)22-30)63(61,62)49-37(33(4)57)25-47-42(60)36-26-54(38-23-34(7-8-35(38)40(36)59)24-48-43-45-10-11-46-43)12-6-9-44-39(58)27-51-15-13-50(5)14-16-52(28-55)19-20-53(29-56)18-17-51;2-1-3;2*1-2/h5-6,8-13,15-16,18-20,22-23,25,36-37,56H,7,14,17,21,24,26H2,1-4H3,(H,47,62)(H,50,55)(H,51,61)(H,54,60)(H2,48,49,52)(H,63,64,65)(H,68,69,70);7-8,10-11,21-23,26,37,49,55-56H,6,9,12-20,24-25,27-29H2,1-5H3,(H,44,58)(H,47,60)(H2,45,46,48);;2*2H,1H3/b53-23-;;;;/t36?,37-;;;;/m0..../s1.

What are the key properties of 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol?

1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol has a molecular weight of 2064.38 g/mol, XLogP of 1.03, 41 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol is sourced from PubChem (CID 91270265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).