1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine

C44H74N2O8 — CID 54585465

IUPAC1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine
SMILESCOc1c(C)c(CCCCCCCCCN2CCN(CCCCCCCCCc3c(C)c(OC)c(OC)c(OC)c3OC)CC2)c(OC)c(OC)c1OC
InChIInChI=1S/C44H74N2O8/c1-33-35(39(49-5)43(53-9)41(51-7)37(33)47-3)25-21-17-13-11-15-19-23-27-45-29-31-46(32-30-45)28-24-20-16-12-14-18-22-26-36-34(2)38(48-4)42(52-8)44(54-10)40(36)50-6/h11-32H2,1-10H3
InChIKeyCFOWCTYUHZASJM-UHFFFAOYSA-N
MW759.08 g/mol
LogP9.24
Rot. Bonds28

About 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine

1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine (PubChem CID 54585465) has the molecular formula C44H74N2O8 and a molecular weight of 759.08 g/mol. Its IUPAC name is 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine.

Molecular Properties

Compound Name1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine
PubChem CID54585465
Molecular FormulaC44H74N2O8
Molecular Weight759.08 g/mol
Exact Mass758.54
IUPAC Name1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine
SMILESCOc1c(C)c(CCCCCCCCCN2CCN(CCCCCCCCCc3c(C)c(OC)c(OC)c(OC)c3OC)CC2)c(OC)c(OC)c1OC
InChIInChI=1S/C44H74N2O8/c1-33-35(39(49-5)43(53-9)41(51-7)37(33)47-3)25-21-17-13-11-15-19-23-27-45-29-31-46(32-30-45)28-24-20-16-12-14-18-22-26-36-34(2)38(48-4)42(52-8)44(54-10)40(36)50-6/h11-32H2,1-10H3
InChIKeyCFOWCTYUHZASJM-UHFFFAOYSA-N
XLogP9.24
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.08
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine?
The IUPAC name of 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine (CID 54585465) is 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine.
What is the SMILES notation for 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine?
The canonical SMILES for 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine is COc1c(C)c(CCCCCCCCCN2CCN(CCCCCCCCCc3c(C)c(OC)c(OC)c(OC)c3OC)CC2)c(OC)c(OC)c1OC.
What is the InChIKey of 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine?
The InChIKey is CFOWCTYUHZASJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N2O8/c1-33-35(39(49-5)43(53-9)41(51-7)37(33)47-3)25-21-17-13-11-15-19-23-27-45-29-31-46(32-30-45)28-24-20-16-12-14-18-22-26-36-34(2)38(48-4)42(52-8)44(54-10)40(36)50-6/h11-32H2,1-10H3.
What are the key properties of 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine?
1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine has a molecular weight of 759.08 g/mol, XLogP of 9.24, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[9-(2,3,4,5-tetramethoxy-6-methylphenyl)nonyl]piperazine is sourced from PubChem (CID 54585465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).