[9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride

C73H88ClF3N13O14P — CID 71470910

About [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride

[9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride (PubChem CID 71470910) has the molecular formula C73H88ClF3N13O14P and a molecular weight of 1495.00 g/mol. Its IUPAC name is [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride.

Molecular Properties

• Compound Name: [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride
• PubChem CID: 71470910
• Molecular Formula: C73H88ClF3N13O14P
• Molecular Weight: 1495.00 g/mol
• Exact Mass: 1493.60
• IUPAC Name: [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCCCCn4cc(CCCOC(=O)NC(Cc5ccc(N=C(N)N)cc5)P(=O)(OOc5ccc(NC(C)=O)cc5)OOc5ccc(NC(C)=O)cc5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.[Cl-]
• InChI: InChI=1S/C71H86N13O12P.C2HF3O2.ClH/c1-7-80(8-2)56-31-37-62-64(46-56)92-65-47-57(81(9-3)10-4)32-38-63(65)68(62)60-20-15-16-21-61(60)69(88)83-42-40-82(41-43-83)67(87)22-14-12-11-13-17-39-84-48-55(78-79-84)19-18-44-91-71(89)77-66(45-51-23-25-54(26-24-51)76-70(72)73)97(90,95-93-58-33-27-52(28-34-58)74-49(5)85)96-94-59-35-29-53(30-36-59)75-50(6)86;3-2(4,5)1(6)7;/h15-16,20-21,23-38,46-48,66H,7-14,17-19,22,39-45H2,1-6H3,(H6-,72,73,74,75,76,77,85,86,89);(H,6,7);1H
• InChIKey: SAEOTZCCKDDDGI-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 342.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.00
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride?

The IUPAC name of [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride (CID 71470910) is [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride.

What is the SMILES notation for [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride?

The canonical SMILES for [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCCCCn4cc(CCCOC(=O)NC(Cc5ccc(N=C(N)N)cc5)P(=O)(OOc5ccc(NC(C)=O)cc5)OOc5ccc(NC(C)=O)cc5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.[Cl-].

What is the InChIKey of [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride?

The InChIKey is SAEOTZCCKDDDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H86N13O12P.C2HF3O2.ClH/c1-7-80(8-2)56-31-37-62-64(46-56)92-65-47-57(81(9-3)10-4)32-38-63(65)68(62)60-20-15-16-21-61(60)69(88)83-42-40-82(41-43-83)67(87)22-14-12-11-13-17-39-84-48-55(78-79-84)19-18-44-91-71(89)77-66(45-51-23-25-54(26-24-51)76-70(72)73)97(90,95-93-58-33-27-52(28-34-58)74-49(5)85)96-94-59-35-29-53(30-36-59)75-50(6)86;3-2(4,5)1(6)7;/h15-16,20-21,23-38,46-48,66H,7-14,17-19,22,39-45H2,1-6H3,(H6-,72,73,74,75,76,77,85,86,89);(H,6,7);1H.

What are the key properties of [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride?

[9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride has a molecular weight of 1495.00 g/mol, XLogP of 8.68, 32 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride is sourced from PubChem (CID 71470910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).