4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid

C29H60N4O7S — CID 168845644

IUPAC4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid
SMILESCCN(CCN(CCN(CCNCCCCS(=O)(=O)O)CC(=O)OC(C)(C)C)CC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H60N4O7S/c1-11-31(22-25(34)39-28(5,6)7)17-19-33(24-27(2,3)4)20-18-32(23-26(35)40-29(8,9)10)16-15-30-14-12-13-21-41(36,37)38/h30H,11-24H2,1-10H3,(H,36,37,38)
InChIKeyDIZBGTHYPROWPU-UHFFFAOYSA-N
MW608.89 g/mol
LogP2.90
Rot. Bonds20

About 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid

4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid (PubChem CID 168845644) has the molecular formula C29H60N4O7S and a molecular weight of 608.89 g/mol. Its IUPAC name is 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid
PubChem CID168845644
Molecular FormulaC29H60N4O7S
Molecular Weight608.89 g/mol
Exact Mass608.42
IUPAC Name4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid
SMILESCCN(CCN(CCN(CCNCCCCS(=O)(=O)O)CC(=O)OC(C)(C)C)CC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H60N4O7S/c1-11-31(22-25(34)39-28(5,6)7)17-19-33(24-27(2,3)4)20-18-32(23-26(35)40-29(8,9)10)16-15-30-14-12-13-21-41(36,37)38/h30H,11-24H2,1-10H3,(H,36,37,38)
InChIKeyDIZBGTHYPROWPU-UHFFFAOYSA-N
XLogP2.90
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.89
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid (CID 168845644) is 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid is CCN(CCN(CCN(CCNCCCCS(=O)(=O)O)CC(=O)OC(C)(C)C)CC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid?
The InChIKey is DIZBGTHYPROWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N4O7S/c1-11-31(22-25(34)39-28(5,6)7)17-19-33(24-27(2,3)4)20-18-32(23-26(35)40-29(8,9)10)16-15-30-14-12-13-21-41(36,37)38/h30H,11-24H2,1-10H3,(H,36,37,38).
What are the key properties of 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid?
4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid has a molecular weight of 608.89 g/mol, XLogP of 2.90, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2,2-dimethylpropyl-[2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butane-1-sulfonic acid is sourced from PubChem (CID 168845644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).