ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane

C42H69N7O — CID 143416324

About ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane

ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane (PubChem CID 143416324) has the molecular formula C42H69N7O and a molecular weight of 688.06 g/mol. Its IUPAC name is ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane.

Molecular Properties

• Compound Name: ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane
• PubChem CID: 143416324
• Molecular Formula: C42H69N7O
• Molecular Weight: 688.06 g/mol
• Exact Mass: 687.56
• IUPAC Name: ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane
• SMILES: C=CC1=C(CCCC(=C)NC)C(CCNCC)(/C(N)=N/C)c2ccc(C(=O)N(C)C)cc2CC1.C=CN1C(C#N)CC2C(C)C21.CC.CCC
• InChI: InChI=1S/C28H43N5O.C9H12N2.C3H8.C2H6/c1-8-21-13-14-22-19-23(26(34)33(6)7)15-16-25(22)28(27(29)31-5,17-18-32-9-2)24(21)12-10-11-20(3)30-4;1-3-11-7(5-10)4-8-6(2)9(8)11;1-3-2;1-2/h8,15-16,19,30,32H,1,3,9-14,17-18H2,2,4-7H3,(H2,29,31);3,6-9H,1,4H2,2H3;3H2,1-2H3;1-2H3
• InChIKey: RATXLVYNWUDOBD-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.06
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane?

The IUPAC name of ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane (CID 143416324) is ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane.

What is the SMILES notation for ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane?

The canonical SMILES for ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane is C=CC1=C(CCCC(=C)NC)C(CCNCC)(/C(N)=N/C)c2ccc(C(=O)N(C)C)cc2CC1.C=CN1C(C#N)CC2C(C)C21.CC.CCC.

What is the InChIKey of ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane?

The InChIKey is RATXLVYNWUDOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O.C9H12N2.C3H8.C2H6/c1-8-21-13-14-22-19-23(26(34)33(6)7)15-16-25(22)28(27(29)31-5,17-18-32-9-2)24(21)12-10-11-20(3)30-4;1-3-11-7(5-10)4-8-6(2)9(8)11;1-3-2;1-2/h8,15-16,19,30,32H,1,3,9-14,17-18H2,2,4-7H3,(H2,29,31);3,6-9H,1,4H2,2H3;3H2,1-2H3;1-2H3.

What are the key properties of ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane?

ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane has a molecular weight of 688.06 g/mol, XLogP of 7.75, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-ethenyl-5-[2-(ethylamino)ethyl]-N,N-dimethyl-6-[4-(methylamino)pent-4-enyl]-5-(N'-methylcarbamimidoyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;2-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile;propane is sourced from PubChem (CID 143416324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).