bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate

C60H102F15N3O5 — CID 168943861

IUPACbis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCN1CCN(C)CC1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C60H102F15N3O5/c1-6-10-14-18-20-26-34-48(32-24-16-12-8-3)46-82-51(79)38-30-22-28-36-50(37-29-23-31-39-52(80)83-47-49(33-25-17-13-9-4)35-27-21-19-15-11-7-2)78(45-44-77-42-40-76(5)41-43-77)53(81)54(61,62)55(63,64)56(65,66)57(67,68)58(69,70)59(71,72)60(73,74)75/h48-50H,6-47H2,1-5H3
InChIKeySTZRBJPGMPOTDI-UHFFFAOYSA-N
MW1230.46 g/mol
LogP18.47
Rot. Bonds50

About bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate

bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate (PubChem CID 168943861) has the molecular formula C60H102F15N3O5 and a molecular weight of 1230.46 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
PubChem CID168943861
Molecular FormulaC60H102F15N3O5
Molecular Weight1230.46 g/mol
Exact Mass1229.76
IUPAC Namebis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCN1CCN(C)CC1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C60H102F15N3O5/c1-6-10-14-18-20-26-34-48(32-24-16-12-8-3)46-82-51(79)38-30-22-28-36-50(37-29-23-31-39-52(80)83-47-49(33-25-17-13-9-4)35-27-21-19-15-11-7-2)78(45-44-77-42-40-76(5)41-43-77)53(81)54(61,62)55(63,64)56(65,66)57(67,68)58(69,70)59(71,72)60(73,74)75/h48-50H,6-47H2,1-5H3
InChIKeySTZRBJPGMPOTDI-UHFFFAOYSA-N
XLogP18.47
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.46
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate (CID 168943861) is bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCN1CCN(C)CC1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate?
The InChIKey is STZRBJPGMPOTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H102F15N3O5/c1-6-10-14-18-20-26-34-48(32-24-16-12-8-3)46-82-51(79)38-30-22-28-36-50(37-29-23-31-39-52(80)83-47-49(33-25-17-13-9-4)35-27-21-19-15-11-7-2)78(45-44-77-42-40-76(5)41-43-77)53(81)54(61,62)55(63,64)56(65,66)57(67,68)58(69,70)59(71,72)60(73,74)75/h48-50H,6-47H2,1-5H3.
What are the key properties of bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate?
bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate has a molecular weight of 1230.46 g/mol, XLogP of 18.47, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate is sourced from PubChem (CID 168943861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).