dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)

C29H36N2O8 — CID 6434071

IUPACdimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
SMILESC[NH+](C)CCC[NH+]1Cc2ccccc2CCc2ccccc2C1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H28N2.2C4H4O4/c1-22(2)14-7-15-23-16-20-10-5-3-8-18(20)12-13-19-9-4-6-11-21(19)17-23;2*5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyLGNWQWMDAIDVDQ-SPIKMXEPSA-N
MW540.61 g/mol
LogP-2.34
Rot. Bonds8

About dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)

dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) (PubChem CID 6434071) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate).

Molecular Properties

Compound Namedimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
PubChem CID6434071
Molecular FormulaC29H36N2O8
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Namedimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
SMILESC[NH+](C)CCC[NH+]1Cc2ccccc2CCc2ccccc2C1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H28N2.2C4H4O4/c1-22(2)14-7-15-23-16-20-10-5-3-8-18(20)12-13-19-9-4-6-11-21(19)17-23;2*5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyLGNWQWMDAIDVDQ-SPIKMXEPSA-N
XLogP-2.34
TPSA163.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 5-2.34
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 dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?
The IUPAC name of dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) (CID 6434071) is dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate).
What is the SMILES notation for dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?
The canonical SMILES for dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) is C[NH+](C)CCC[NH+]1Cc2ccccc2CCc2ccccc2C1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?
The InChIKey is LGNWQWMDAIDVDQ-SPIKMXEPSA-N. The full InChI is InChI=1S/C21H28N2.2C4H4O4/c1-22(2)14-7-15-23-16-20-10-5-3-8-18(20)12-13-19-9-4-6-11-21(19)17-23;2*5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?
dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) has a molecular weight of 540.61 g/mol, XLogP of -2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(6,7,12,13-tetrahydro-5H-benzo[d][2]benzazonin-6-ium-6-yl)propyl]azanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) is sourced from PubChem (CID 6434071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).