2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid

C50H99N3O4 — CID 175937845

IUPAC2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid
SMILESCCCCCCCCC(CCCCCC)(CCCCCCN(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)CCN1CCNCC1)C(=O)O
InChIInChI=1S/C50H99N3O4/c1-5-9-13-17-19-27-35-49(47(54)55,33-25-15-11-7-3)37-29-21-23-31-41-52(45-46-53-43-39-51-40-44-53)42-32-24-22-30-38-50(48(56)57,34-26-16-12-8-4)36-28-20-18-14-10-6-2/h51H,5-46H2,1-4H3,(H,54,55)(H,56,57)
InChIKeySRECVBFMHADFGV-UHFFFAOYSA-N
MW806.36 g/mol
LogP13.68
Rot. Bonds43

About 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid

2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid (PubChem CID 175937845) has the molecular formula C50H99N3O4 and a molecular weight of 806.36 g/mol. Its IUPAC name is 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid.

Molecular Properties

Compound Name2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid
PubChem CID175937845
Molecular FormulaC50H99N3O4
Molecular Weight806.36 g/mol
Exact Mass805.76
IUPAC Name2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid
SMILESCCCCCCCCC(CCCCCC)(CCCCCCN(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)CCN1CCNCC1)C(=O)O
InChIInChI=1S/C50H99N3O4/c1-5-9-13-17-19-27-35-49(47(54)55,33-25-15-11-7-3)37-29-21-23-31-41-52(45-46-53-43-39-51-40-44-53)42-32-24-22-30-38-50(48(56)57,34-26-16-12-8-4)36-28-20-18-14-10-6-2/h51H,5-46H2,1-4H3,(H,54,55)(H,56,57)
InChIKeySRECVBFMHADFGV-UHFFFAOYSA-N
XLogP13.68
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.36
LogP ≤ 513.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid with MolForge

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Related Compounds

N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
CID 171538757
ethane;1-octylpiperazine
CID 144711845
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
1-tricosylpiperazine
CID 130183651
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
N-methyl-N-(2-piperazin-1-ylethyl)nonan-1-amine
CID 63265554
diazanium;1-docosylpiperazine;dibromide
CID 157305429
2,2-dipentylhexanedioic acid
CID 87342784
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid?
The IUPAC name of 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid (CID 175937845) is 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid.
What is the SMILES notation for 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid?
The canonical SMILES for 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid is CCCCCCCCC(CCCCCC)(CCCCCCN(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)CCN1CCNCC1)C(=O)O.
What is the InChIKey of 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid?
The InChIKey is SRECVBFMHADFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99N3O4/c1-5-9-13-17-19-27-35-49(47(54)55,33-25-15-11-7-3)37-29-21-23-31-41-52(45-46-53-43-39-51-40-44-53)42-32-24-22-30-38-50(48(56)57,34-26-16-12-8-4)36-28-20-18-14-10-6-2/h51H,5-46H2,1-4H3,(H,54,55)(H,56,57).
What are the key properties of 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid?
2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid has a molecular weight of 806.36 g/mol, XLogP of 13.68, 43 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(7-carboxy-7-hexylpentadecyl)-(2-piperazin-1-ylethyl)amino]hexyl]-2-hexyldecanoic acid is sourced from PubChem (CID 175937845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).