[4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate

C24H41N3O4S — CID 85337090

IUPAC[4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate
SMILESCCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(OS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C24H41N3O4S/c1-5-15-26(16-6-7-17-27-18-14-25-13-12-24(27)28)21(4)19-22-8-10-23(11-9-22)31-32(29,30)20(2)3/h8-11,20-21,25H,5-7,12-19H2,1-4H3
InChIKeyDNEXZNZITIKTDG-UHFFFAOYSA-N
MW467.68 g/mol
LogP3.05
Rot. Bonds13

About [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate

[4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate (PubChem CID 85337090) has the molecular formula C24H41N3O4S and a molecular weight of 467.68 g/mol. Its IUPAC name is [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate
PubChem CID85337090
Molecular FormulaC24H41N3O4S
Molecular Weight467.68 g/mol
Exact Mass467.28
IUPAC Name[4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate
SMILESCCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(OS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C24H41N3O4S/c1-5-15-26(16-6-7-17-27-18-14-25-13-12-24(27)28)21(4)19-22-8-10-23(11-9-22)31-32(29,30)20(2)3/h8-11,20-21,25H,5-7,12-19H2,1-4H3
InChIKeyDNEXZNZITIKTDG-UHFFFAOYSA-N
XLogP3.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate?
The IUPAC name of [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate (CID 85337090) is [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate.
What is the SMILES notation for [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate?
The canonical SMILES for [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate is CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(OS(=O)(=O)C(C)C)cc1.
What is the InChIKey of [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate?
The InChIKey is DNEXZNZITIKTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O4S/c1-5-15-26(16-6-7-17-27-18-14-25-13-12-24(27)28)21(4)19-22-8-10-23(11-9-22)31-32(29,30)20(2)3/h8-11,20-21,25H,5-7,12-19H2,1-4H3.
What are the key properties of [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate?
[4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate has a molecular weight of 467.68 g/mol, XLogP of 3.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 85337090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).