N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate

C95H197Fe9N15O39S4Si7 — CID 157342549

About N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate (PubChem CID 157342549) has the molecular formula C95H197Fe9N15O39S4Si7 and a molecular weight of 3001.16 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate
• PubChem CID: 157342549
• Molecular Formula: C95H197Fe9N15O39S4Si7
• Molecular Weight: 3001.16 g/mol
• Exact Mass: 2999.53
• IUPAC Name: N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate
• SMILES: CO[Si](CCCOC(=O)CCN(CCNC(=O)CCN(CCC[Si](O)(O)O)CCC(=O)NCCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)(OC)OC.NCCNC(=O)CCN(CCC[Si](O)(O)O)CCC(=O)NCCN.O=C(CCS)CCN(CCNC(=O)CCN(CCC[Si](O)(O)O)CCC(=O)NCCN(CCC(=O)CCS)CCC(=O)CCS)CCC(=O)CCS.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe]
• InChI: InChI=1S/C49H103N5O25Si5.C33H63N5O9S4Si.C13H31N5O5Si.9Fe/c1-64-81(65-2,66-3)40-14-35-76-46(57)20-29-53(30-21-47(58)77-36-15-41-82(67-4,68-5)69-6)33-24-50-44(55)18-27-52(26-13-39-80(61,62)63)28-19-45(56)51-25-34-54(31-22-48(59)78-37-16-42-83(70-7,71-8)72-9)32-23-49(60)79-38-17-43-84(73-10,74-11)75-12;39-28(8-23-48)2-15-37(16-3-29(40)9-24-49)21-12-34-32(43)6-19-36(14-1-27-52(45,46)47)20-7-33(44)35-13-22-38(17-4-30(41)10-25-50)18-5-31(42)11-26-51;14-4-6-16-12(19)2-9-18(8-1-11-24(21,22)23)10-3-13(20)17-7-5-15;;;;;;;;;/h61-63H,13-43H2,1-12H3,(H,50,55)(H,51,56);45-51H,1-27H2,(H,34,43)(H,35,44);21-23H,1-11,14-15H2,(H,16,19)(H,17,20)
• InChIKey: QWHRKWWCPLOKJG-UHFFFAOYSA-N
• XLogP: -3.15
• TPSA: 715.63 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 52
• Rotatable Bonds: 106
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3001.16
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate?

The IUPAC name of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate (CID 157342549) is N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate.

What is the SMILES notation for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate?

The canonical SMILES for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate is CO[Si](CCCOC(=O)CCN(CCNC(=O)CCN(CCC[Si](O)(O)O)CCC(=O)NCCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)(OC)OC.NCCNC(=O)CCN(CCC[Si](O)(O)O)CCC(=O)NCCN.O=C(CCS)CCN(CCNC(=O)CCN(CCC[Si](O)(O)O)CCC(=O)NCCN(CCC(=O)CCS)CCC(=O)CCS)CCC(=O)CCS.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].

What is the InChIKey of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate?

The InChIKey is QWHRKWWCPLOKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H103N5O25Si5.C33H63N5O9S4Si.C13H31N5O5Si.9Fe/c1-64-81(65-2,66-3)40-14-35-76-46(57)20-29-53(30-21-47(58)77-36-15-41-82(67-4,68-5)69-6)33-24-50-44(55)18-27-52(26-13-39-80(61,62)63)28-19-45(56)51-25-34-54(31-22-48(59)78-37-16-42-83(70-7,71-8)72-9)32-23-49(60)79-38-17-43-84(73-10,74-11)75-12;39-28(8-23-48)2-15-37(16-3-29(40)9-24-49)21-12-34-32(43)6-19-36(14-1-27-52(45,46)47)20-7-33(44)35-13-22-38(17-4-30(41)10-25-50)18-5-31(42)11-26-51;14-4-6-16-12(19)2-9-18(8-1-11-24(21,22)23)10-3-13(20)17-7-5-15;;;;;;;;;/h61-63H,13-43H2,1-12H3,(H,50,55)(H,51,56);45-51H,1-27H2,(H,34,43)(H,35,44);21-23H,1-11,14-15H2,(H,16,19)(H,17,20);;;;;;;;;.

What are the key properties of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate?

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate has a molecular weight of 3001.16 g/mol, XLogP of -3.15, 106 rotatable bonds, 21 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;N-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethyl]-3-[[3-[2-[bis(3-oxo-5-sulfanylpentyl)amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanamide;iron;3-trimethoxysilylpropyl 3-[2-[3-[[3-[2-[bis[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]ethylamino]-3-oxopropyl]-(3-trihydroxysilylpropyl)amino]propanoylamino]ethyl-[3-oxo-3-(3-trimethoxysilylpropoxy)propyl]amino]propanoate is sourced from PubChem (CID 157342549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).