3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide

C116H210N4O8 — CID 132557989

IUPAC3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide
SMILESCCCCCCCCCCCCCCCCOc1cc(NC(=O)c2nc(C)c(C(=O)Nc3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)nc2C)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C116H210N4O8/c1-9-15-21-27-33-39-45-51-57-63-69-75-81-87-93-123-107-99-105(100-108(124-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-2)113(107)127-97-91-85-79-73-67-61-55-49-43-37-31-25-19-13-5)119-115(121)111-103(7)118-112(104(8)117-111)116(122)120-106-101-109(125-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-3)114(128-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-6)110(102-106)126-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-4/h99-102H,9-98H2,1-8H3,(H,119,121)(H,120,122)
InChIKeySIONMXANJFWILT-UHFFFAOYSA-N
MW1788.98 g/mol
LogP38.76
Rot. Bonds100

About 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide

3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide (PubChem CID 132557989) has the molecular formula C116H210N4O8 and a molecular weight of 1788.98 g/mol. Its IUPAC name is 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide.

Molecular Properties

Compound Name3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide
PubChem CID132557989
Molecular FormulaC116H210N4O8
Molecular Weight1788.98 g/mol
Exact Mass1787.61
IUPAC Name3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide
SMILESCCCCCCCCCCCCCCCCOc1cc(NC(=O)c2nc(C)c(C(=O)Nc3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)nc2C)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C116H210N4O8/c1-9-15-21-27-33-39-45-51-57-63-69-75-81-87-93-123-107-99-105(100-108(124-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-2)113(107)127-97-91-85-79-73-67-61-55-49-43-37-31-25-19-13-5)119-115(121)111-103(7)118-112(104(8)117-111)116(122)120-106-101-109(125-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-3)114(128-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-6)110(102-106)126-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-4/h99-102H,9-98H2,1-8H3,(H,119,121)(H,120,122)
InChIKeySIONMXANJFWILT-UHFFFAOYSA-N
XLogP38.76
TPSA139.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds100
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001788.98
LogP ≤ 538.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide
CID 101481437
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
CID 59397677
1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
CID 102382007
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
CID 102146751
3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide
CID 101482613
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 90869407
(3,4,5-trihexoxyphenyl)phosphonic acid
CID 177459721

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide?
The IUPAC name of 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide (CID 132557989) is 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide.
What is the SMILES notation for 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide?
The canonical SMILES for 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide is CCCCCCCCCCCCCCCCOc1cc(NC(=O)c2nc(C)c(C(=O)Nc3cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)nc2C)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide?
The InChIKey is SIONMXANJFWILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H210N4O8/c1-9-15-21-27-33-39-45-51-57-63-69-75-81-87-93-123-107-99-105(100-108(124-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-2)113(107)127-97-91-85-79-73-67-61-55-49-43-37-31-25-19-13-5)119-115(121)111-103(7)118-112(104(8)117-111)116(122)120-106-101-109(125-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-3)114(128-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-6)110(102-106)126-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-4/h99-102H,9-98H2,1-8H3,(H,119,121)(H,120,122).
What are the key properties of 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide?
3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide has a molecular weight of 1788.98 g/mol, XLogP of 38.76, 100 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 132557989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).