3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid

C24H36N2O6S4 — CID 11273185

IUPAC3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)C(CCc1ccccc1)SSC(CCc1ccccc1)C(N)CCS(=O)(=O)O
InChIInChI=1S/C24H36N2O6S4/c25-21(15-17-35(27,28)29)23(13-11-19-7-3-1-4-8-19)33-34-24(22(26)16-18-36(30,31)32)14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18,25-26H2,(H,27,28,29)(H,30,31,32)
InChIKeyQKXICSROCYFXSX-UHFFFAOYSA-N
MW576.83 g/mol
LogP3.58
Rot. Bonds17

About 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid

3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid (PubChem CID 11273185) has the molecular formula C24H36N2O6S4 and a molecular weight of 576.83 g/mol. Its IUPAC name is 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid
PubChem CID11273185
Molecular FormulaC24H36N2O6S4
Molecular Weight576.83 g/mol
Exact Mass576.15
IUPAC Name3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)C(CCc1ccccc1)SSC(CCc1ccccc1)C(N)CCS(=O)(=O)O
InChIInChI=1S/C24H36N2O6S4/c25-21(15-17-35(27,28)29)23(13-11-19-7-3-1-4-8-19)33-34-24(22(26)16-18-36(30,31)32)14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18,25-26H2,(H,27,28,29)(H,30,31,32)
InChIKeyQKXICSROCYFXSX-UHFFFAOYSA-N
XLogP3.58
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.83
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-4-phenylbutanoic acid;bohrium
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1-(benzenesulfonyl)-3-phenylpropan-1-amine;hydrobromide
CID 19070477
1-methylsulfonyl-4-phenylbutan-2-amine
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CID 159249603
2-phenylethanol;sulfamic acid
CID 67854690

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid?
The IUPAC name of 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid (CID 11273185) is 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid is NC(CCS(=O)(=O)O)C(CCc1ccccc1)SSC(CCc1ccccc1)C(N)CCS(=O)(=O)O.
What is the InChIKey of 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid?
The InChIKey is QKXICSROCYFXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O6S4/c25-21(15-17-35(27,28)29)23(13-11-19-7-3-1-4-8-19)33-34-24(22(26)16-18-36(30,31)32)14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18,25-26H2,(H,27,28,29)(H,30,31,32).
What are the key properties of 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid?
3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid has a molecular weight of 576.83 g/mol, XLogP of 3.58, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid is sourced from PubChem (CID 11273185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).