3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane

C55H95N8O9+ — CID 178009021

About 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane

3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane (PubChem CID 178009021) has the molecular formula C55H95N8O9+ and a molecular weight of 1012.41 g/mol. Its IUPAC name is 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane.

Molecular Properties

• Compound Name: 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane
• PubChem CID: 178009021
• Molecular Formula: C55H95N8O9+
• Molecular Weight: 1012.41 g/mol
• Exact Mass: 1011.72
• IUPAC Name: 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane
• SMILES: CC.CCC(C)CC(C)CCCCCCCCC(=O)NC1CCCNC(=O)C2CCCN2C(=O)C(CCC[N+](C)(C)C)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC)NC1=O
• InChI: InChI=1S/C53H88N8O9.C2H6/c1-8-36(3)34-37(4)20-14-12-10-11-13-15-25-46(64)55-41-21-16-30-54-49(66)43-23-17-31-59(43)53(70)42(22-19-33-61(5,6)7)57-51(68)47(45(63)35-38-26-28-39(62)29-27-38)58-50(67)44-24-18-32-60(44)52(69)40(9-2)56-48(41)65;1-2/h26-29,36-37,40-45,47,63H,8-25,30-35H2,1-7H3,(H5-,54,55,56,57,58,62,64,65,66,67,68);1-2H3/p+1
• InChIKey: HJQNMKFQLOHQQF-UHFFFAOYSA-O
• XLogP: 5.24
• TPSA: 226.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.41
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane?

The IUPAC name of 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane (CID 178009021) is 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane.

What is the SMILES notation for 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane?

The canonical SMILES for 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane is CC.CCC(C)CC(C)CCCCCCCCC(=O)NC1CCCNC(=O)C2CCCN2C(=O)C(CCC[N+](C)(C)C)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC)NC1=O.

What is the InChIKey of 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane?

The InChIKey is HJQNMKFQLOHQQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H88N8O9.C2H6/c1-8-36(3)34-37(4)20-14-12-10-11-13-15-25-46(64)55-41-21-16-30-54-49(66)43-23-17-31-59(43)53(70)42(22-19-33-61(5,6)7)57-51(68)47(45(63)35-38-26-28-39(62)29-27-38)58-50(67)44-24-18-32-60(44)52(69)40(9-2)56-48(41)65;1-2/h26-29,36-37,40-45,47,63H,8-25,30-35H2,1-7H3,(H5-,54,55,56,57,58,62,64,65,66,67,68);1-2H3/p+1.

What are the key properties of 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane?

3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane has a molecular weight of 1012.41 g/mol, XLogP of 5.24, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane is sourced from PubChem (CID 178009021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).