N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide

C47H71N6O12PS — CID 168771039

About N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide

N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (PubChem CID 168771039) has the molecular formula C47H71N6O12PS and a molecular weight of 975.16 g/mol. Its IUPAC name is N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
• PubChem CID: 168771039
• Molecular Formula: C47H71N6O12PS
• Molecular Weight: 975.16 g/mol
• Exact Mass: 974.46
• IUPAC Name: N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
• SMILES: CC(C)OP([O-])(=S)OCCCCCCNC(=O)CCOCCOCCOCCOCCn1nc2c([nH+]1)-c1ccccc1N(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)Cc1ccccc1-2
• InChI: InChI=1S/C47H71N6O12PS/c1-36(2)42(54)19-25-59-27-22-49-43(55)17-18-45(57)52-35-38-13-7-8-14-39(38)46-47(40-15-9-10-16-41(40)52)51-53(50-46)23-28-61-30-32-63-34-33-62-31-29-60-26-20-44(56)48-21-11-5-6-12-24-64-66(58,67)65-37(3)4/h7-10,13-16,36-37H,5-6,11-12,17-35H2,1-4H3,(H,48,56)(H,49,55)(H,58,67)
• InChIKey: UVWZJQKXDOKXHI-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 215.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.16
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The IUPAC name of N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (CID 168771039) is N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.

What is the SMILES notation for N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The canonical SMILES for N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is CC(C)OP([O-])(=S)OCCCCCCNC(=O)CCOCCOCCOCCOCCn1nc2c([nH+]1)-c1ccccc1N(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)Cc1ccccc1-2.

What is the InChIKey of N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The InChIKey is UVWZJQKXDOKXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71N6O12PS/c1-36(2)42(54)19-25-59-27-22-49-43(55)17-18-45(57)52-35-38-13-7-8-14-39(38)46-47(40-15-9-10-16-41(40)52)51-53(50-46)23-28-61-30-32-63-34-33-62-31-29-60-26-20-44(56)48-21-11-5-6-12-24-64-66(58,67)65-37(3)4/h7-10,13-16,36-37H,5-6,11-12,17-35H2,1-4H3,(H,48,56)(H,49,55)(H,58,67).

What are the key properties of N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide has a molecular weight of 975.16 g/mol, XLogP of 4.57, 35 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-[4-[2-[2-[2-[2-[3-[6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is sourced from PubChem (CID 168771039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).