10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid

C27H40N2O3S — CID 19700573

IUPAC10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H40N2O3S/c30-33(31,32)24-14-6-4-2-1-3-5-13-19-28-20-22-29(23-21-28)27(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,27H,1-6,13-14,19-24H2,(H,30,31,32)
InChIKeyGTJYATGKJVDKBD-UHFFFAOYSA-N
MW472.70 g/mol
LogP5.40
Rot. Bonds14

About 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid

10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid (PubChem CID 19700573) has the molecular formula C27H40N2O3S and a molecular weight of 472.70 g/mol. Its IUPAC name is 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid.

Molecular Properties

Compound Name10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
PubChem CID19700573
Molecular FormulaC27H40N2O3S
Molecular Weight472.70 g/mol
Exact Mass472.28
IUPAC Name10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H40N2O3S/c30-33(31,32)24-14-6-4-2-1-3-5-13-19-28-20-22-29(23-21-28)27(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,27H,1-6,13-14,19-24H2,(H,30,31,32)
InChIKeyGTJYATGKJVDKBD-UHFFFAOYSA-N
XLogP5.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-4-octylpiperazine
CID 12006583
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
CID 110173228
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
6-(4-benzhydrylpiperazin-1-yl)-N-hydroxyhexanamide;formamide
CID 145193842
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
CID 3073540
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884

Frequently Asked Questions

What is the IUPAC name of 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid?
The IUPAC name of 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid (CID 19700573) is 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid.
What is the SMILES notation for 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid?
The canonical SMILES for 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid is O=S(=O)(O)CCCCCCCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid?
The InChIKey is GTJYATGKJVDKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3S/c30-33(31,32)24-14-6-4-2-1-3-5-13-19-28-20-22-29(23-21-28)27(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,27H,1-6,13-14,19-24H2,(H,30,31,32).
What are the key properties of 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid?
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid has a molecular weight of 472.70 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid is sourced from PubChem (CID 19700573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).