3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride

C90H155Cl9N16O26 — CID 44631081

About 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride

3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride (PubChem CID 44631081) has the molecular formula C90H155Cl9N16O26 and a molecular weight of 2196.39 g/mol. Its IUPAC name is 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride.

Molecular Properties

• Compound Name: 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride
• PubChem CID: 44631081
• Molecular Formula: C90H155Cl9N16O26
• Molecular Weight: 2196.39 g/mol
• Exact Mass: 2190.85
• IUPAC Name: 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride
• SMILES: COc1cc(C(C)OC(=O)CCOCC(COCCC(=O)OC(C)c2cc(OC)c(OCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])cc2[N+](=O)[O-])(COCCC(=O)OC(C)c2cc(OC)c(OCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])cc2[N+](=O)[O-])NC(=O)OCc2ccccc2)c([N+](=O)[O-])cc1OCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C90H146N16O26.9ClH/c1-67(71-57-77(120-4)80(60-74(71)104(114)115)126-51-16-27-83(107)100-48-22-45-97-39-13-10-36-94-42-19-33-91)130-86(110)30-54-123-64-90(103-89(113)129-63-70-25-8-7-9-26-70,65-124-55-31-87(111)131-68(2)72-58-78(121-5)81(61-75(72)105(116)117)127-52-17-28-84(108)101-49-23-46-98-40-14-11-37-95-43-20-34-92)66-125-56-32-88(112)132-69(3)73-59-79(122-6)82(62-76(73)106(118)119)128-53-18-29-85(109)102-50-24-47-99-41-15-12-38-96-44-21-35-93;;;;;;;;;/h7-9,25-26,57-62,67-69,94-99H,10-24,27-56,63-66,91-93H2,1-6H3,(H,100,107)(H,101,108)(H,102,109)(H,103,113);9*1H
• InChIKey: MLLVJAPYVFYQMW-UHFFFAOYSA-N
• XLogP: -27.82
• TPSA: 599.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 81
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.39
LogP ≤ 5	-27.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride?

The IUPAC name of 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride (CID 44631081) is 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride.

What is the SMILES notation for 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride?

The canonical SMILES for 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride is COc1cc(C(C)OC(=O)CCOCC(COCCC(=O)OC(C)c2cc(OC)c(OCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])cc2[N+](=O)[O-])(COCCC(=O)OC(C)c2cc(OC)c(OCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])cc2[N+](=O)[O-])NC(=O)OCc2ccccc2)c([N+](=O)[O-])cc1OCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride?

The InChIKey is MLLVJAPYVFYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H146N16O26.9ClH/c1-67(71-57-77(120-4)80(60-74(71)104(114)115)126-51-16-27-83(107)100-48-22-45-97-39-13-10-36-94-42-19-33-91)130-86(110)30-54-123-64-90(103-89(113)129-63-70-25-8-7-9-26-70,65-124-55-31-87(111)131-68(2)72-58-78(121-5)81(61-75(72)105(116)117)127-52-17-28-84(108)101-49-23-46-98-40-14-11-37-95-43-20-34-92)66-125-56-32-88(112)132-69(3)73-59-79(122-6)82(62-76(73)106(118)119)128-53-18-29-85(109)102-50-24-47-99-41-15-12-38-96-44-21-35-93;;;;;;;;;/h7-9,25-26,57-62,67-69,94-99H,10-24,27-56,63-66,91-93H2,1-6H3,(H,100,107)(H,101,108)(H,102,109)(H,103,113);9*1H.

What are the key properties of 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride?

3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride has a molecular weight of 2196.39 g/mol, XLogP of -27.82, 81 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride is sourced from PubChem (CID 44631081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).