2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)

C28H32N2O8 — CID 6445497

IUPAC2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)
SMILESCN(C)CCC1NC2c3ccccc3CC1c1ccccc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2.2C4H4O4/c1-22(2)12-11-19-18-13-14-7-3-4-8-15(14)20(21-19)17-10-6-5-9-16(17)18;2*5-3(6)1-2-4(7)8/h3-10,18-21H,11-13H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyKGNPKWNKJBCYRL-LVEZLNDCSA-N
MW524.57 g/mol
LogP2.76
Rot. Bonds7

About 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)

2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid) (PubChem CID 6445497) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)
PubChem CID6445497
Molecular FormulaC28H32N2O8
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Name2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)
SMILESCN(C)CCC1NC2c3ccccc3CC1c1ccccc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2.2C4H4O4/c1-22(2)12-11-19-18-13-14-7-3-4-8-15(14)20(21-19)17-10-6-5-9-16(17)18;2*5-3(6)1-2-4(7)8/h3-10,18-21H,11-13H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyKGNPKWNKJBCYRL-LVEZLNDCSA-N
XLogP2.76
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid) (CID 6445497) is 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid) is CN(C)CCC1NC2c3ccccc3CC1c1ccccc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)?
The InChIKey is KGNPKWNKJBCYRL-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H24N2.2C4H4O4/c1-22(2)12-11-19-18-13-14-7-3-4-8-15(14)20(21-19)17-10-6-5-9-16(17)18;2*5-3(6)1-2-4(7)8/h3-10,18-21H,11-13H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid)?
2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid) has a molecular weight of 524.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)-N,N-dimethylethanamine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6445497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).