CID 158843859

C40H58N6O4 — CID 158843859

IUPAC—
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)CC(=O)Nc1nc2cccc(C(C)(C)O)c2n1C1CCC1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
InChIInChI=1S/C20H29N3O2.C20H6.HN3.O2.11H2/c1-19(2,3)12-16(24)22-18-21-15-11-7-10-14(20(4,5)25)17(15)23(18)13-8-6-9-13;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-2;1-2;;;;;;;;;;;/h7,10-11,13,25H,6,8-9,12H2,1-5H3,(H,21,22,24);1-2H3;1H;;11*1H
InChIKeyIYOUFLBYLHSPAM-UHFFFAOYSA-N
MW686.94 g/mol
LogP9.07
Rot. Bonds4

About CID 158843859

CID 158843859 (PubChem CID 158843859) has the molecular formula C40H58N6O4 and a molecular weight of 686.94 g/mol.

Molecular Properties

Compound NameCID 158843859
PubChem CID158843859
Molecular FormulaC40H58N6O4
Molecular Weight686.94 g/mol
Exact Mass686.45
IUPAC Name—
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)CC(=O)Nc1nc2cccc(C(C)(C)O)c2n1C1CCC1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
InChIInChI=1S/C20H29N3O2.C20H6.HN3.O2.11H2/c1-19(2,3)12-16(24)22-18-21-15-11-7-10-14(20(4,5)25)17(15)23(18)13-8-6-9-13;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-2;1-2;;;;;;;;;;;/h7,10-11,13,25H,6,8-9,12H2,1-5H3,(H,21,22,24);1-2H3;1H;;11*1H
InChIKeyIYOUFLBYLHSPAM-UHFFFAOYSA-N
XLogP9.07
TPSA161.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158843859?
The IUPAC name of CID 158843859 (CID 158843859) is not available.
What is the SMILES notation for CID 158843859?
The canonical SMILES for CID 158843859 is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)CC(=O)Nc1nc2cccc(C(C)(C)O)c2n1C1CCC1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N.
What is the InChIKey of CID 158843859?
The InChIKey is IYOUFLBYLHSPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.C20H6.HN3.O2.11H2/c1-19(2,3)12-16(24)22-18-21-15-11-7-10-14(20(4,5)25)17(15)23(18)13-8-6-9-13;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-2;1-2;;;;;;;;;;;/h7,10-11,13,25H,6,8-9,12H2,1-5H3,(H,21,22,24);1-2H3;1H;;11*1H.
What are the key properties of CID 158843859?
CID 158843859 has a molecular weight of 686.94 g/mol, XLogP of 9.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158843859 is sourced from PubChem (CID 158843859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).