butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol

C29H57N5O6 — CID 142041944

IUPACbutane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol
SMILESC=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCC(O)CC.CON(C)C(C)=O
InChIInChI=1S/C13H20N4O3.C8H18O.C4H9NO2.C4H10/c1-9-6-14-11(18)7-15-12(19)8-16-13(20)10-4-2-3-5-17(9)10;1-3-5-6-7-8(9)4-2;1-4(6)5(2)7-3;1-3-4-2/h10H,1-8H2,(H,14,18)(H,15,19)(H,16,20);8-9H,3-7H2,1-2H3;1-3H3;3-4H2,1-2H3
InChIKeySLJFIBAXUWTSED-UHFFFAOYSA-N
MW571.80 g/mol
LogP2.89
Rot. Bonds7

About butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol

butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol (PubChem CID 142041944) has the molecular formula C29H57N5O6 and a molecular weight of 571.80 g/mol. Its IUPAC name is butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol.

Molecular Properties

Compound Namebutane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol
PubChem CID142041944
Molecular FormulaC29H57N5O6
Molecular Weight571.80 g/mol
Exact Mass571.43
IUPAC Namebutane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol
SMILESC=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCC(O)CC.CON(C)C(C)=O
InChIInChI=1S/C13H20N4O3.C8H18O.C4H9NO2.C4H10/c1-9-6-14-11(18)7-15-12(19)8-16-13(20)10-4-2-3-5-17(9)10;1-3-5-6-7-8(9)4-2;1-4(6)5(2)7-3;1-3-4-2/h10H,1-8H2,(H,14,18)(H,15,19)(H,16,20);8-9H,3-7H2,1-2H3;1-3H3;3-4H2,1-2H3
InChIKeySLJFIBAXUWTSED-UHFFFAOYSA-N
XLogP2.89
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.80
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol?
The IUPAC name of butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol (CID 142041944) is butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol.
What is the SMILES notation for butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol?
The canonical SMILES for butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol is C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.CCCC.CCCCCC(O)CC.CON(C)C(C)=O.
What is the InChIKey of butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol?
The InChIKey is SLJFIBAXUWTSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.C8H18O.C4H9NO2.C4H10/c1-9-6-14-11(18)7-15-12(19)8-16-13(20)10-4-2-3-5-17(9)10;1-3-5-6-7-8(9)4-2;1-4(6)5(2)7-3;1-3-4-2/h10H,1-8H2,(H,14,18)(H,15,19)(H,16,20);8-9H,3-7H2,1-2H3;1-3H3;3-4H2,1-2H3.
What are the key properties of butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol?
butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol has a molecular weight of 571.80 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-methoxy-N-methylacetamide;2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;octan-3-ol is sourced from PubChem (CID 142041944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).