bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine

C28H34N2O8 — CID 6444793

IUPACbis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26N2.2C4H4O4/c1-21(2)12-7-13-22-15-19-10-5-3-8-17(19)14-18-9-4-6-11-20(18)16-22;2*5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyXVZOOPIGIQJCFL-SPIKMXEPSA-N
MW526.59 g/mol
LogP2.97
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine

bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine (PubChem CID 6444793) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine
PubChem CID6444793
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Namebis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26N2.2C4H4O4/c1-21(2)12-7-13-22-15-19-10-5-3-8-17(19)14-18-9-4-6-11-20(18)16-22;2*5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyXVZOOPIGIQJCFL-SPIKMXEPSA-N
XLogP2.97
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.97
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);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine (CID 6444793) is bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCN1Cc2ccccc2Cc2ccccc2C1.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);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is XVZOOPIGIQJCFL-SPIKMXEPSA-N. The full InChI is InChI=1S/C20H26N2.2C4H4O4/c1-21(2)12-7-13-22-15-19-10-5-3-8-17(19)14-18-9-4-6-11-20(18)16-22;2*5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-16H2,1-2H3;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);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine?
bis((Z)-but-2-enedioic acid);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 526.59 g/mol, XLogP of 2.97, 8 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);3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6444793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).