CID 143761551

C35H59NO2S2 — CID 143761551

IUPAC—
SMILESCC.CC(=O)c1ccc(CCC2CCCO2)cc1.CCCC(N)CC.CCc1ccc2c(c1)CCC(C)C2.SS
InChIInChI=1S/C14H18O2.C13H18.C6H15N.C2H6.H2S2/c1-11(15)13-7-4-12(5-8-13)6-9-14-3-2-10-16-14;1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-3-5-6(7)4-2;2*1-2/h4-5,7-8,14H,2-3,6,9-10H2,1H3;5,7,9-10H,3-4,6,8H2,1-2H3;6H,3-5,7H2,1-2H3;1-2H3;1-2H
InChIKeyQCYDMNNUWILXAW-UHFFFAOYSA-N
MW590.00 g/mol
LogP9.69
Rot. Bonds8

About CID 143761551

CID 143761551 (PubChem CID 143761551) has the molecular formula C35H59NO2S2 and a molecular weight of 590.00 g/mol.

Molecular Properties

Compound NameCID 143761551
PubChem CID143761551
Molecular FormulaC35H59NO2S2
Molecular Weight590.00 g/mol
Exact Mass589.40
IUPAC Name—
SMILESCC.CC(=O)c1ccc(CCC2CCCO2)cc1.CCCC(N)CC.CCc1ccc2c(c1)CCC(C)C2.SS
InChIInChI=1S/C14H18O2.C13H18.C6H15N.C2H6.H2S2/c1-11(15)13-7-4-12(5-8-13)6-9-14-3-2-10-16-14;1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-3-5-6(7)4-2;2*1-2/h4-5,7-8,14H,2-3,6,9-10H2,1H3;5,7,9-10H,3-4,6,8H2,1-2H3;6H,3-5,7H2,1-2H3;1-2H3;1-2H
InChIKeyQCYDMNNUWILXAW-UHFFFAOYSA-N
XLogP9.69
TPSA52.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.00
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143761551?
The IUPAC name of CID 143761551 (CID 143761551) is not available.
What is the SMILES notation for CID 143761551?
The canonical SMILES for CID 143761551 is CC.CC(=O)c1ccc(CCC2CCCO2)cc1.CCCC(N)CC.CCc1ccc2c(c1)CCC(C)C2.SS.
What is the InChIKey of CID 143761551?
The InChIKey is QCYDMNNUWILXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C13H18.C6H15N.C2H6.H2S2/c1-11(15)13-7-4-12(5-8-13)6-9-14-3-2-10-16-14;1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-3-5-6(7)4-2;2*1-2/h4-5,7-8,14H,2-3,6,9-10H2,1H3;5,7,9-10H,3-4,6,8H2,1-2H3;6H,3-5,7H2,1-2H3;1-2H3;1-2H.
What are the key properties of CID 143761551?
CID 143761551 has a molecular weight of 590.00 g/mol, XLogP of 9.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143761551 is sourced from PubChem (CID 143761551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).