(2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C54H78N7O23P2S2- — CID 140869646

About (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

(2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 140869646) has the molecular formula C54H78N7O23P2S2- and a molecular weight of 1319.33 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 140869646
• Molecular Formula: C54H78N7O23P2S2-
• Molecular Weight: 1319.33 g/mol
• Exact Mass: 1318.41
• IUPAC Name: (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C4O)c(=O)nc3N)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C54H79N7O23P2S2/c1-6-59-41-18-16-37(87(72,73)74)32-39(41)53(2,3)44(59)13-10-14-45-54(4,5)40-33-38(88(75,76)77)17-19-42(40)60(45)23-9-7-8-15-46(62)57-22-25-79-27-29-81-31-30-80-28-26-78-24-20-47(63)56-21-11-12-36-34-61(52(65)58-50(36)55)51-48(64)49(84-86(69,70)71)43(83-51)35-82-85(66,67)68/h10,13-14,16-19,32-34,43,48-49,51,64H,6-9,11-12,15,20-31,35H2,1-5H3,(H9-,55,56,57,58,62,63,65,66,67,68,69,70,71,72,73,74,75,76,77)/p-1/t43-,48?,49+,51-/m1/s1
• InChIKey: WNFQIMCYIJGZTQ-JAJUFDTDSA-M
• XLogP: 2.00
• TPSA: 439.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.33
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 140869646) is (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C4O)c(=O)nc3N)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The InChIKey is WNFQIMCYIJGZTQ-JAJUFDTDSA-M. The full InChI is InChI=1S/C54H79N7O23P2S2/c1-6-59-41-18-16-37(87(72,73)74)32-39(41)53(2,3)44(59)13-10-14-45-54(4,5)40-33-38(88(75,76)77)17-19-42(40)60(45)23-9-7-8-15-46(62)57-22-25-79-27-29-81-31-30-80-28-26-78-24-20-47(63)56-21-11-12-36-34-61(52(65)58-50(36)55)51-48(64)49(84-86(69,70)71)43(83-51)35-82-85(66,67)68/h10,13-14,16-19,32-34,43,48-49,51,64H,6-9,11-12,15,20-31,35H2,1-5H3,(H9-,55,56,57,58,62,63,65,66,67,68,69,70,71,72,73,74,75,76,77)/p-1/t43-,48?,49+,51-/m1/s1.

What are the key properties of (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 1319.33 g/mol, XLogP of 2.00, 36 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 140869646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).