butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate

C45H79N5O11 — CID 163289993

IUPACbutane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate
SMILESC=CCC.C=O.CC.CCCC.CN1CC(CCCOC(=O)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C)c1cc(CCC)ccc1OCC
InChIInChI=1S/C22H32N2O2.C12H21N3O8.C4H10.C4H8.C2H6.CH2O/c1-7-10-18-12-13-21(26-9-3)19(14-18)17(6)24-22(25)16(5)15(4)20(23)11-8-2;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/h12-14,23H,6-11H2,1-5H3,(H,24,25);10-11H,2-9H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3;1H2/b16-15+,23-20+;;;;;
InChIKeyHBBCJJJXEUQMIM-UHTMNZLBSA-N
MW866.15 g/mol
LogP9.95
Rot. Bonds24

About butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate

butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate (PubChem CID 163289993) has the molecular formula C45H79N5O11 and a molecular weight of 866.15 g/mol. Its IUPAC name is butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate.

Molecular Properties

Compound Namebutane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate
PubChem CID163289993
Molecular FormulaC45H79N5O11
Molecular Weight866.15 g/mol
Exact Mass865.58
IUPAC Namebutane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate
SMILESC=CCC.C=O.CC.CCCC.CN1CC(CCCOC(=O)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C)c1cc(CCC)ccc1OCC
InChIInChI=1S/C22H32N2O2.C12H21N3O8.C4H10.C4H8.C2H6.CH2O/c1-7-10-18-12-13-21(26-9-3)19(14-18)17(6)24-22(25)16(5)15(4)20(23)11-8-2;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/h12-14,23H,6-11H2,1-5H3,(H,24,25);10-11H,2-9H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3;1H2/b16-15+,23-20+;;;;;
InChIKeyHBBCJJJXEUQMIM-UHTMNZLBSA-N
XLogP9.95
TPSA213.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.15
LogP ≤ 59.95
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate?
The IUPAC name of butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate (CID 163289993) is butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate.
What is the SMILES notation for butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate?
The canonical SMILES for butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate is C=CCC.C=O.CC.CCCC.CN1CC(CCCOC(=O)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C)c1cc(CCC)ccc1OCC.
What is the InChIKey of butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate?
The InChIKey is HBBCJJJXEUQMIM-UHTMNZLBSA-N. The full InChI is InChI=1S/C22H32N2O2.C12H21N3O8.C4H10.C4H8.C2H6.CH2O/c1-7-10-18-12-13-21(26-9-3)19(14-18)17(6)24-22(25)16(5)15(4)20(23)11-8-2;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/h12-14,23H,6-11H2,1-5H3,(H,24,25);10-11H,2-9H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3;1H2/b16-15+,23-20+;;;;;.
What are the key properties of butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate?
butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate has a molecular weight of 866.15 g/mol, XLogP of 9.95, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butane;but-1-ene;ethane;(E)-N-[1-(2-ethoxy-5-propylphenyl)ethenyl]-4-imino-2,3-dimethylhept-2-enamide;formaldehyde;3-(1-methylazetidin-3-yl)propyl 4,5-dinitrooxypentanoate is sourced from PubChem (CID 163289993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).