1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate

C98H127N17O28S4 — CID 174185955

About 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate

1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 174185955) has the molecular formula C98H127N17O28S4 and a molecular weight of 2119.45 g/mol. Its IUPAC name is 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 174185955
• Molecular Formula: C98H127N17O28S4
• Molecular Weight: 2119.45 g/mol
• Exact Mass: 2117.79
• IUPAC Name: 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)N[C@@H](CCCCn4cc(CCC(=O)NCCCOc5ccc6nccc(C(=O)NCC(=O)N7CCCC7C#N)c6c5)nn4)C(=O)NCCNC(=O)CCC(C(=O)O)N4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C98H127N17O28S4/c1-97(2)77-58-73(146(136,137)138)28-31-81(77)114(84(97)34-20-66-15-12-16-67(93(66)143-70-23-26-72(27-24-70)145(133,134)135)21-35-85-98(3,4)78-59-74(147(139,140)141)29-32-82(78)115(85)45-10-11-56-144(130,131)132)44-8-5-6-19-88(118)105-80(95(127)103-42-41-102-87(117)37-33-83(96(128)129)111-53-51-109(64-91(122)123)49-47-108(63-90(120)121)48-50-110(52-54-111)65-92(124)125)18-7-9-43-112-62-68(106-107-112)22-36-86(116)101-39-14-55-142-71-25-30-79-76(57-71)75(38-40-100-79)94(126)104-61-89(119)113-46-13-17-69(113)60-99/h20-21,23-32,34-35,38,40,57-59,62,69,80,83H,5-19,22,33,36-37,39,41-56,61,63-65H2,1-4H3,(H12-,101,102,103,104,105,116,117,118,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141)/t69?,80-,83?/m0/s1
• InChIKey: UQNHEKSWWWVQAE-JVSYGDTGSA-N
• XLogP: 5.57
• TPSA: 640.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 51
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.45
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 174185955) is 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)N[C@@H](CCCCn4cc(CCC(=O)NCCCOc5ccc6nccc(C(=O)NCC(=O)N7CCCC7C#N)c6c5)nn4)C(=O)NCCNC(=O)CCC(C(=O)O)N4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is UQNHEKSWWWVQAE-JVSYGDTGSA-N. The full InChI is InChI=1S/C98H127N17O28S4/c1-97(2)77-58-73(146(136,137)138)28-31-81(77)114(84(97)34-20-66-15-12-16-67(93(66)143-70-23-26-72(27-24-70)145(133,134)135)21-35-85-98(3,4)78-59-74(147(139,140)141)29-32-82(78)115(85)45-10-11-56-144(130,131)132)44-8-5-6-19-88(118)105-80(95(127)103-42-41-102-87(117)37-33-83(96(128)129)111-53-51-109(64-91(122)123)49-47-108(63-90(120)121)48-50-110(52-54-111)65-92(124)125)18-7-9-43-112-62-68(106-107-112)22-36-86(116)101-39-14-55-142-71-25-30-79-76(57-71)75(38-40-100-79)94(126)104-61-89(119)113-46-13-17-69(113)60-99/h20-21,23-32,34-35,38,40,57-59,62,69,80,83H,5-19,22,33,36-37,39,41-56,61,63-65H2,1-4H3,(H12-,101,102,103,104,105,116,117,118,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141)/t69?,80-,83?/m0/s1.

What are the key properties of 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate?

1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 2119.45 g/mol, XLogP of 5.57, 51 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(2S)-1-[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-6-oxohexyl]-2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 174185955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).