butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate

C48H85N5O10 — CID 163290112

IUPACbutane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate
SMILESCCCC.CCCC.CN1CC(CCCOC(=O)CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)C)c1cc(C(CC)CC)ccc1OCC
InChIInChI=1S/C26H40N2O2.C14H25N3O8.2C4H10/c1-9-13-23(27)18(7)19(8)26(29)28-25(17(5)6)22-16-21(20(10-2)11-3)14-15-24(22)30-12-4;1-15-9-12(10-15)5-4-8-23-14(18)7-3-2-6-13(25-17(21)22)11-24-16(19)20;2*1-3-4-2/h14-16,20,27H,9-13H2,1-8H3,(H,28,29);12-13H,2-11H2,1H3;2*3-4H2,1-2H3/b19-18+,27-23+;;;
InChIKeyGPNBHYGFAXOYJJ-VIOSGOGZSA-N
MW892.23 g/mol
LogP11.84
Rot. Bonds27

About butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate

butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate (PubChem CID 163290112) has the molecular formula C48H85N5O10 and a molecular weight of 892.23 g/mol. Its IUPAC name is butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate.

Molecular Properties

Compound Namebutane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate
PubChem CID163290112
Molecular FormulaC48H85N5O10
Molecular Weight892.23 g/mol
Exact Mass891.63
IUPAC Namebutane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate
SMILESCCCC.CCCC.CN1CC(CCCOC(=O)CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)C)c1cc(C(CC)CC)ccc1OCC
InChIInChI=1S/C26H40N2O2.C14H25N3O8.2C4H10/c1-9-13-23(27)18(7)19(8)26(29)28-25(17(5)6)22-16-21(20(10-2)11-3)14-15-24(22)30-12-4;1-15-9-12(10-15)5-4-8-23-14(18)7-3-2-6-13(25-17(21)22)11-24-16(19)20;2*1-3-4-2/h14-16,20,27H,9-13H2,1-8H3,(H,28,29);12-13H,2-11H2,1H3;2*3-4H2,1-2H3/b19-18+,27-23+;;;
InChIKeyGPNBHYGFAXOYJJ-VIOSGOGZSA-N
XLogP11.84
TPSA196.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.23
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate?
The IUPAC name of butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate (CID 163290112) is butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate.
What is the SMILES notation for butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate?
The canonical SMILES for butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate is CCCC.CCCC.CN1CC(CCCOC(=O)CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)C)c1cc(C(CC)CC)ccc1OCC.
What is the InChIKey of butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate?
The InChIKey is GPNBHYGFAXOYJJ-VIOSGOGZSA-N. The full InChI is InChI=1S/C26H40N2O2.C14H25N3O8.2C4H10/c1-9-13-23(27)18(7)19(8)26(29)28-25(17(5)6)22-16-21(20(10-2)11-3)14-15-24(22)30-12-4;1-15-9-12(10-15)5-4-8-23-14(18)7-3-2-6-13(25-17(21)22)11-24-16(19)20;2*1-3-4-2/h14-16,20,27H,9-13H2,1-8H3,(H,28,29);12-13H,2-11H2,1H3;2*3-4H2,1-2H3/b19-18+,27-23+;;;.
What are the key properties of butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate?
butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate has a molecular weight of 892.23 g/mol, XLogP of 11.84, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-N-[1-(2-ethoxy-5-pentan-3-ylphenyl)-2-methylprop-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl 6,7-dinitrooxyheptanoate is sourced from PubChem (CID 163290112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).