butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate

C46H85N5O11 — CID 163290011

IUPACbutane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate
SMILESCC.CCCC.CCCC.CN1CC(CCCOC(=O)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.CO.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C)ccc1OCC
InChIInChI=1S/C23H34N2O2.C12H21N3O8.2C4H10.C2H6.CH4O/c1-8-11-20(24)17(6)18(7)23(26)25-22(16(5)9-2)19-14-15(4)12-13-21(19)27-10-3;1-13-7-10(8-13)3-2-6-21-12(16)5-4-11(23-15(19)20)9-22-14(17)18;2*1-3-4-2;2*1-2/h12-14,24H,8-11H2,1-7H3,(H,25,26);10-11H,2-9H2,1H3;2*3-4H2,1-2H3;1-2H3;2H,1H3/b18-17+,22-16?,24-20+;;;;;
InChIKeyUPUOSBASEXPJAL-XHEBYDPMSA-N
MW884.21 g/mol
LogP10.49
Rot. Bonds23

About butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate

butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate (PubChem CID 163290011) has the molecular formula C46H85N5O11 and a molecular weight of 884.21 g/mol. Its IUPAC name is butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate.

Molecular Properties

Compound Namebutane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate
PubChem CID163290011
Molecular FormulaC46H85N5O11
Molecular Weight884.21 g/mol
Exact Mass883.62
IUPAC Namebutane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate
SMILESCC.CCCC.CCCC.CN1CC(CCCOC(=O)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.CO.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C)ccc1OCC
InChIInChI=1S/C23H34N2O2.C12H21N3O8.2C4H10.C2H6.CH4O/c1-8-11-20(24)17(6)18(7)23(26)25-22(16(5)9-2)19-14-15(4)12-13-21(19)27-10-3;1-13-7-10(8-13)3-2-6-21-12(16)5-4-11(23-15(19)20)9-22-14(17)18;2*1-3-4-2;2*1-2/h12-14,24H,8-11H2,1-7H3,(H,25,26);10-11H,2-9H2,1H3;2*3-4H2,1-2H3;1-2H3;2H,1H3/b18-17+,22-16?,24-20+;;;;;
InChIKeyUPUOSBASEXPJAL-XHEBYDPMSA-N
XLogP10.49
TPSA216.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.21
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate?
The IUPAC name of butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate (CID 163290011) is butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate.
What is the SMILES notation for butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate?
The canonical SMILES for butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate is CC.CCCC.CCCC.CN1CC(CCCOC(=O)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.CO.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C)ccc1OCC.
What is the InChIKey of butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate?
The InChIKey is UPUOSBASEXPJAL-XHEBYDPMSA-N. The full InChI is InChI=1S/C23H34N2O2.C12H21N3O8.2C4H10.C2H6.CH4O/c1-8-11-20(24)17(6)18(7)23(26)25-22(16(5)9-2)19-14-15(4)12-13-21(19)27-10-3;1-13-7-10(8-13)3-2-6-21-12(16)5-4-11(23-15(19)20)9-22-14(17)18;2*1-3-4-2;2*1-2/h12-14,24H,8-11H2,1-7H3,(H,25,26);10-11H,2-9H2,1H3;2*3-4H2,1-2H3;1-2H3;2H,1H3/b18-17+,22-16?,24-20+;;;;;.
What are the key properties of butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate?
butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate has a molecular weight of 884.21 g/mol, XLogP of 10.49, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;methanol;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate is sourced from PubChem (CID 163290011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).