(2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine

C98H134N2O24 — CID 15548313

IUPAC(2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine
SMILESCOCCOCCOCCOc1ccc(C(c2ccc(OCCOCCOCCOC)cc2)(c2ccc(OCCOCCOCCOC)cc2)c2ccc(N3C[C@H](C)N(c4ccc(C(c5ccc(OCCOCCOCCOC)cc5)(c5ccc(OCCOCCOCCOC)cc5)c5ccc(OCCOCCOCCOC)cc5)cc4)C[C@@H]3C)cc2)cc1
InChIInChI=1S/C98H134N2O24/c1-79-77-100(90-27-11-82(12-28-90)98(86-19-35-94(36-20-86)122-74-68-116-62-56-110-50-44-104-6,87-21-37-95(38-22-87)123-75-69-117-63-57-111-51-45-105-7)88-23-39-96(40-24-88)124-76-70-118-64-58-112-52-46-106-8)80(2)78-99(79)89-25-9-81(10-26-89)97(83-13-29-91(30-14-83)119-71-65-113-59-53-107-47-41-101-3,84-15-31-92(32-16-84)120-72-66-114-60-54-108-48-42-102-4)85-17-33-93(34-18-85)121-73-67-115-61-55-109-49-43-103-5/h9-40,79-80H,41-78H2,1-8H3/t79-,80-/m0/s1
InChIKeyNXKZHAGBKRERHV-LKVPSEKJSA-N
MW1724.14 g/mol
LogP12.91
Rot. Bonds70

About (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine

(2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine (PubChem CID 15548313) has the molecular formula C98H134N2O24 and a molecular weight of 1724.14 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine
PubChem CID15548313
Molecular FormulaC98H134N2O24
Molecular Weight1724.14 g/mol
Exact Mass1722.93
IUPAC Name(2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine
SMILESCOCCOCCOCCOc1ccc(C(c2ccc(OCCOCCOCCOC)cc2)(c2ccc(OCCOCCOCCOC)cc2)c2ccc(N3C[C@H](C)N(c4ccc(C(c5ccc(OCCOCCOCCOC)cc5)(c5ccc(OCCOCCOCCOC)cc5)c5ccc(OCCOCCOCCOC)cc5)cc4)C[C@@H]3C)cc2)cc1
InChIInChI=1S/C98H134N2O24/c1-79-77-100(90-27-11-82(12-28-90)98(86-19-35-94(36-20-86)122-74-68-116-62-56-110-50-44-104-6,87-21-37-95(38-22-87)123-75-69-117-63-57-111-51-45-105-7)88-23-39-96(40-24-88)124-76-70-118-64-58-112-52-46-106-8)80(2)78-99(79)89-25-9-81(10-26-89)97(83-13-29-91(30-14-83)119-71-65-113-59-53-107-47-41-101-3,84-15-31-92(32-16-84)120-72-66-114-60-54-108-48-42-102-4)85-17-33-93(34-18-85)121-73-67-115-61-55-109-49-43-103-5/h9-40,79-80H,41-78H2,1-8H3/t79-,80-/m0/s1
InChIKeyNXKZHAGBKRERHV-LKVPSEKJSA-N
XLogP12.91
TPSA228.00 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds70
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001724.14
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine?
The IUPAC name of (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine (CID 15548313) is (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine.
What is the SMILES notation for (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine?
The canonical SMILES for (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine is COCCOCCOCCOc1ccc(C(c2ccc(OCCOCCOCCOC)cc2)(c2ccc(OCCOCCOCCOC)cc2)c2ccc(N3C[C@H](C)N(c4ccc(C(c5ccc(OCCOCCOCCOC)cc5)(c5ccc(OCCOCCOCCOC)cc5)c5ccc(OCCOCCOCCOC)cc5)cc4)C[C@@H]3C)cc2)cc1.
What is the InChIKey of (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine?
The InChIKey is NXKZHAGBKRERHV-LKVPSEKJSA-N. The full InChI is InChI=1S/C98H134N2O24/c1-79-77-100(90-27-11-82(12-28-90)98(86-19-35-94(36-20-86)122-74-68-116-62-56-110-50-44-104-6,87-21-37-95(38-22-87)123-75-69-117-63-57-111-51-45-105-7)88-23-39-96(40-24-88)124-76-70-118-64-58-112-52-46-106-8)80(2)78-99(79)89-25-9-81(10-26-89)97(83-13-29-91(30-14-83)119-71-65-113-59-53-107-47-41-101-3,84-15-31-92(32-16-84)120-72-66-114-60-54-108-48-42-102-4)85-17-33-93(34-18-85)121-73-67-115-61-55-109-49-43-103-5/h9-40,79-80H,41-78H2,1-8H3/t79-,80-/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine?
(2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine has a molecular weight of 1724.14 g/mol, XLogP of 12.91, 70 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethyl-1,4-bis[4-[tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]phenyl]piperazine is sourced from PubChem (CID 15548313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).