N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol

C54H77N6O14PS — CID 169146826

About N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol

N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol (PubChem CID 169146826) has the molecular formula C54H77N6O14PS and a molecular weight of 1097.28 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
• PubChem CID: 169146826
• Molecular Formula: C54H77N6O14PS
• Molecular Weight: 1097.28 g/mol
• Exact Mass: 1096.50
• IUPAC Name: N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
• SMILES: CC.CCCC=O.CN1Cc2ccccc2/C(N(N)CCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C(/N)c2ccccc21.CO.O=CNCCCCCCOP(O)(O)=S
• InChI: InChI=1S/C40H43N5O8.C7H16NO4PS.C4H8O.C2H6.CH4O/c1-44-25-28-6-2-3-7-29(28)37(36(41)30-8-4-5-9-32(30)44)45(42)17-19-51-21-23-52-22-20-50-18-16-43-40(49)27-12-10-26(11-13-27)35-24-34(47)31-14-15-33(46)38(48)39(31)53-35;9-7-8-5-3-1-2-4-6-12-13(10,11)14;1-2-3-4-5;2*1-2/h2-15,24,46,48H,16-23,25,41-42H2,1H3,(H,43,49);7H,1-6H2,(H,8,9)(H2,10,11,14);4H,2-3H2,1H3;1-2H3;2H,1H3/b37-36-
• InChIKey: JORJYKBZIOILFZ-AVFBVBOQSA-N
• XLogP: 6.40
• TPSA: 302.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1097.28
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol?

The IUPAC name of N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol (CID 169146826) is N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol.

What is the SMILES notation for N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol?

The canonical SMILES for N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol is CC.CCCC=O.CN1Cc2ccccc2/C(N(N)CCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C(/N)c2ccccc21.CO.O=CNCCCCCCOP(O)(O)=S.

What is the InChIKey of N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol?

The InChIKey is JORJYKBZIOILFZ-AVFBVBOQSA-N. The full InChI is InChI=1S/C40H43N5O8.C7H16NO4PS.C4H8O.C2H6.CH4O/c1-44-25-28-6-2-3-7-29(28)37(36(41)30-8-4-5-9-32(30)44)45(42)17-19-51-21-23-52-22-20-50-18-16-43-40(49)27-12-10-26(11-13-27)35-24-34(47)31-14-15-33(46)38(48)39(31)53-35;9-7-8-5-3-1-2-4-6-12-13(10,11)14;1-2-3-4-5;2*1-2/h2-15,24,46,48H,16-23,25,41-42H2,1H3,(H,43,49);7H,1-6H2,(H,8,9)(H2,10,11,14);4H,2-3H2,1H3;1-2H3;2H,1H3/b37-36-;;;;.

What are the key properties of N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol?

N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol has a molecular weight of 1097.28 g/mol, XLogP of 6.40, 26 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol is sourced from PubChem (CID 169146826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).