bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine

C29H36N2O8 — CID 6444799

IUPACbis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H28N2.2C4H4O4/c1-3-22(4-2)13-14-23-16-20-11-7-5-9-18(20)15-19-10-6-8-12-21(19)17-23;2*5-3(6)1-2-4(7)8/h5-12H,3-4,13-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyBALPEESKRVGEEZ-SPIKMXEPSA-N
MW540.61 g/mol
LogP3.36
Rot. Bonds9

About bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine

bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine (PubChem CID 6444799) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine
PubChem CID6444799
Molecular FormulaC29H36N2O8
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Namebis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H28N2.2C4H4O4/c1-3-22(4-2)13-14-23-16-20-11-7-5-9-18(20)15-19-10-6-8-12-21(19)17-23;2*5-3(6)1-2-4(7)8/h5-12H,3-4,13-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyBALPEESKRVGEEZ-SPIKMXEPSA-N
XLogP3.36
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine (CID 6444799) is bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine is CCN(CC)CCN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine?
The InChIKey is BALPEESKRVGEEZ-SPIKMXEPSA-N. The full InChI is InChI=1S/C21H28N2.2C4H4O4/c1-3-22(4-2)13-14-23-16-20-11-7-5-9-18(20)15-19-10-6-8-12-21(19)17-23;2*5-3(6)1-2-4(7)8/h5-12H,3-4,13-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine?
bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine has a molecular weight of 540.61 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-diethylethanamine is sourced from PubChem (CID 6444799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).