CID 160947822

C50H66N2O13S2 — CID 160947822

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)c1ccc(OC)cc1.OOONOOOS.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H31NO7S.C25H4.H3NO6S.14H2/c1-4-6-14-25(17-27,15-7-5-2)18-34(31,32)23-13-10-20(26(29)30)16-22(23)24(28)19-8-11-21(33-3)12-9-19;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;2-5-3-1-4-6-7-8;;;;;;;;;;;;;;/h8-13,16-17H,4-7,14-15,18H2,1-3H3;1H,2H3;1-2,8H;14*1H
InChIKeySVISFHASPALHCB-UHFFFAOYSA-N
MW967.21 g/mol
LogP8.85
Rot. Bonds19

About CID 160947822

CID 160947822 (PubChem CID 160947822) has the molecular formula C50H66N2O13S2 and a molecular weight of 967.21 g/mol.

Molecular Properties

Compound NameCID 160947822
PubChem CID160947822
Molecular FormulaC50H66N2O13S2
Molecular Weight967.21 g/mol
Exact Mass966.40
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)c1ccc(OC)cc1.OOONOOOS.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H31NO7S.C25H4.H3NO6S.14H2/c1-4-6-14-25(17-27,15-7-5-2)18-34(31,32)23-13-10-20(26(29)30)16-22(23)24(28)19-8-11-21(33-3)12-9-19;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;2-5-3-1-4-6-7-8;;;;;;;;;;;;;;/h8-13,16-17H,4-7,14-15,18H2,1-3H3;1H,2H3;1-2,8H;14*1H
InChIKeySVISFHASPALHCB-UHFFFAOYSA-N
XLogP8.85
TPSA199.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.21
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160947822?
The IUPAC name of CID 160947822 (CID 160947822) is not available.
What is the SMILES notation for CID 160947822?
The canonical SMILES for CID 160947822 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)c1ccc(OC)cc1.OOONOOOS.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of CID 160947822?
The InChIKey is SVISFHASPALHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S.C25H4.H3NO6S.14H2/c1-4-6-14-25(17-27,15-7-5-2)18-34(31,32)23-13-10-20(26(29)30)16-22(23)24(28)19-8-11-21(33-3)12-9-19;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;2-5-3-1-4-6-7-8;;;;;;;;;;;;;;/h8-13,16-17H,4-7,14-15,18H2,1-3H3;1H,2H3;1-2,8H;14*1H.
What are the key properties of CID 160947822?
CID 160947822 has a molecular weight of 967.21 g/mol, XLogP of 8.85, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160947822 is sourced from PubChem (CID 160947822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).