butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane

C41H74N4O5 — CID 163290059

IUPACbutane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane
SMILESC=CCC.CCC.CCCC.CN1CC(CCCO[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C)ccc1OCC
InChIInChI=1S/C23H34N2O2.C7H14N2O3.C4H10.C4H8.C3H8/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;1-8-5-7(6-8)3-2-4-12-9(10)11;2*1-3-4-2;1-3-2/h12-14,24H,8-11H2,1-7H3,(H,25,26);7H,2-6H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H2,1-2H3/b18-17+,22-16?,24-20+;;;;
InChIKeyPVNQYCUVYPFMCM-SHKHRGJSSA-N
MW703.07 g/mol
LogP11.15
Rot. Bonds16

About butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane

butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane (PubChem CID 163290059) has the molecular formula C41H74N4O5 and a molecular weight of 703.07 g/mol. Its IUPAC name is butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane.

Molecular Properties

Compound Namebutane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane
PubChem CID163290059
Molecular FormulaC41H74N4O5
Molecular Weight703.07 g/mol
Exact Mass702.57
IUPAC Namebutane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane
SMILESC=CCC.CCC.CCCC.CN1CC(CCCO[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C)ccc1OCC
InChIInChI=1S/C23H34N2O2.C7H14N2O3.C4H10.C4H8.C3H8/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;1-8-5-7(6-8)3-2-4-12-9(10)11;2*1-3-4-2;1-3-2/h12-14,24H,8-11H2,1-7H3,(H,25,26);7H,2-6H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H2,1-2H3/b18-17+,22-16?,24-20+;;;;
InChIKeyPVNQYCUVYPFMCM-SHKHRGJSSA-N
XLogP11.15
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.07
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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

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Frequently Asked Questions

What is the IUPAC name of butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane?
The IUPAC name of butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane (CID 163290059) is butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane.
What is the SMILES notation for butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane?
The canonical SMILES for butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane is C=CCC.CCC.CCCC.CN1CC(CCCO[N+](=O)[O-])C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C)ccc1OCC.
What is the InChIKey of butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane?
The InChIKey is PVNQYCUVYPFMCM-SHKHRGJSSA-N. The full InChI is InChI=1S/C23H34N2O2.C7H14N2O3.C4H10.C4H8.C3H8/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;1-8-5-7(6-8)3-2-4-12-9(10)11;2*1-3-4-2;1-3-2/h12-14,24H,8-11H2,1-7H3,(H,25,26);7H,2-6H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H2,1-2H3/b18-17+,22-16?,24-20+;;;;.
What are the key properties of butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane?
butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane has a molecular weight of 703.07 g/mol, XLogP of 11.15, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;but-1-ene;(E)-N-[1-(2-ethoxy-5-methylphenyl)-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;3-(1-methylazetidin-3-yl)propyl nitrate;propane is sourced from PubChem (CID 163290059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).