2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide

C51H81N5O8 — CID 158924025

About 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide

2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide (PubChem CID 158924025) has the molecular formula C51H81N5O8 and a molecular weight of 892.24 g/mol. Its IUPAC name is 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide
• PubChem CID: 158924025
• Molecular Formula: C51H81N5O8
• Molecular Weight: 892.24 g/mol
• Exact Mass: 891.61
• IUPAC Name: 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide
• SMILES: CCCCNCCCCCCCCNC(=O)COc1cc2oc3cc(OCC(=O)NCCCNCCCCCCCCN)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
• InChI: InChI=1S/C51H81N5O8/c1-6-7-26-53-27-17-14-10-11-15-19-30-55-46(58)35-62-42-32-45-49(50(60)40(42)24-22-38(4)5)51(61)48-39(23-21-37(2)3)41(34-57)43(33-44(48)64-45)63-36-47(59)56-31-20-29-54-28-18-13-9-8-12-16-25-52/h21-22,32-33,53-54,57,60H,6-20,23-31,34-36,52H2,1-5H3,(H,55,58)(H,56,59)
• InChIKey: BMJNNXBMNVUTJA-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 197.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	892.24
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide?

The IUPAC name of 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide (CID 158924025) is 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide.

What is the SMILES notation for 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide?

The canonical SMILES for 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide is CCCCNCCCCCCCCNC(=O)COc1cc2oc3cc(OCC(=O)NCCCNCCCCCCCCN)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.

What is the InChIKey of 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide?

The InChIKey is BMJNNXBMNVUTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H81N5O8/c1-6-7-26-53-27-17-14-10-11-15-19-30-55-46(58)35-62-42-32-45-49(50(60)40(42)24-22-38(4)5)51(61)48-39(23-21-37(2)3)41(34-57)43(33-44(48)64-45)63-36-47(59)56-31-20-29-54-28-18-13-9-8-12-16-25-52/h21-22,32-33,53-54,57,60H,6-20,23-31,34-36,52H2,1-5H3,(H,55,58)(H,56,59).

What are the key properties of 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide?

2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide has a molecular weight of 892.24 g/mol, XLogP of 8.16, 35 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[3-(8-aminooctylamino)propylamino]-2-oxoethoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-N-[8-(butylamino)octyl]acetamide is sourced from PubChem (CID 158924025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).