CID 59955494

C25H46NO5S — CID 59955494

IUPAC—
SMILESCCCCC(CC)COC(=O)CC(SC[CH]C(=O)N(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H46NO5S/c1-7-11-13-20(9-3)18-30-24(28)17-22(32-16-15-23(27)26(5)6)25(29)31-19-21(10-4)14-12-8-2/h15,20-22H,7-14,16-19H2,1-6H3
InChIKeyVQHFFVRBUXWVHW-UHFFFAOYSA-N
MW472.71 g/mol
LogP5.29
Rot. Bonds19

About CID 59955494

CID 59955494 (PubChem CID 59955494) has the molecular formula C25H46NO5S and a molecular weight of 472.71 g/mol.

Molecular Properties

Compound NameCID 59955494
PubChem CID59955494
Molecular FormulaC25H46NO5S
Molecular Weight472.71 g/mol
Exact Mass472.31
IUPAC Name—
SMILESCCCCC(CC)COC(=O)CC(SC[CH]C(=O)N(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H46NO5S/c1-7-11-13-20(9-3)18-30-24(28)17-22(32-16-15-23(27)26(5)6)25(29)31-19-21(10-4)14-12-8-2/h15,20-22H,7-14,16-19H2,1-6H3
InChIKeyVQHFFVRBUXWVHW-UHFFFAOYSA-N
XLogP5.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-Ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium
CID 20783154
3-[4-(2-Ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium
CID 20783198
Bis(2-ethylhexyl) 2-(3-amino-3-oxopropyl)sulfanylbutanedioate
CID 20656417
Bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate
CID 20656418
3-[4-(2-Ethylhexoxy)-1,4-dioxo-1-propoxybutan-2-yl]sulfanylpropyl-trimethylazanium
CID 58798266
CID 59735666
CID 59735666
CID 59955500
CID 59955500
Bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-oxopropyl]sulfanylpentanedioate
CID 140465444

Frequently Asked Questions

What is the IUPAC name of CID 59955494?
The IUPAC name of CID 59955494 (CID 59955494) is not available.
What is the SMILES notation for CID 59955494?
The canonical SMILES for CID 59955494 is CCCCC(CC)COC(=O)CC(SC[CH]C(=O)N(C)C)C(=O)OCC(CC)CCCC.
What is the InChIKey of CID 59955494?
The InChIKey is VQHFFVRBUXWVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46NO5S/c1-7-11-13-20(9-3)18-30-24(28)17-22(32-16-15-23(27)26(5)6)25(29)31-19-21(10-4)14-12-8-2/h15,20-22H,7-14,16-19H2,1-6H3.
What are the key properties of CID 59955494?
CID 59955494 has a molecular weight of 472.71 g/mol, XLogP of 5.29, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59955494 is sourced from PubChem (CID 59955494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).