3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium

C48H94N4O2+2 — CID 58823256

IUPAC3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium
SMILESCCCCCCC1C=CC2(CCCCCCC2CONCCC[N+](C)(C)C)C(/C=C2/CCCCCCC2CONCCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C48H94N4O2/c1-9-11-13-19-27-42-32-34-48(33-24-18-17-22-30-45(48)41-54-50-36-26-38-52(6,7)8)47(46(42)31-23-14-12-10-2)39-43-28-20-15-16-21-29-44(43)40-53-49-35-25-37-51(3,4)5/h32,34,39,42,44-47,49-50H,9-31,33,35-38,40-41H2,1-8H3/q+2/b43-39-
InChIKeyKCCLMOWETFCCKZ-MBJURZOESA-N
MW759.31 g/mol
LogP11.43
Rot. Bonds25

About 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium

3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium (PubChem CID 58823256) has the molecular formula C48H94N4O2+2 and a molecular weight of 759.31 g/mol. Its IUPAC name is 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium
PubChem CID58823256
Molecular FormulaC48H94N4O2+2
Molecular Weight759.31 g/mol
Exact Mass758.74
IUPAC Name3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium
SMILESCCCCCCC1C=CC2(CCCCCCC2CONCCC[N+](C)(C)C)C(/C=C2/CCCCCCC2CONCCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C48H94N4O2/c1-9-11-13-19-27-42-32-34-48(33-24-18-17-22-30-45(48)41-54-50-36-26-38-52(6,7)8)47(46(42)31-23-14-12-10-2)39-43-28-20-15-16-21-29-44(43)40-53-49-35-25-37-51(3,4)5/h32,34,39,42,44-47,49-50H,9-31,33,35-38,40-41H2,1-8H3/q+2/b43-39-
InChIKeyKCCLMOWETFCCKZ-MBJURZOESA-N
XLogP11.43
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.31
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[(E)-10-[2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 20713238
O-[10-[2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 73700092
O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 90830459

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium?
The IUPAC name of 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium (CID 58823256) is 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium?
The canonical SMILES for 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium is CCCCCCC1C=CC2(CCCCCCC2CONCCC[N+](C)(C)C)C(/C=C2/CCCCCCC2CONCCC[N+](C)(C)C)C1CCCCCC.
What is the InChIKey of 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium?
The InChIKey is KCCLMOWETFCCKZ-MBJURZOESA-N. The full InChI is InChI=1S/C48H94N4O2/c1-9-11-13-19-27-42-32-34-48(33-24-18-17-22-30-45(48)41-54-50-36-26-38-52(6,7)8)47(46(42)31-23-14-12-10-2)39-43-28-20-15-16-21-29-44(43)40-53-49-35-25-37-51(3,4)5/h32,34,39,42,44-47,49-50H,9-31,33,35-38,40-41H2,1-8H3/q+2/b43-39-.
What are the key properties of 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium?
3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium has a molecular weight of 759.31 g/mol, XLogP of 11.43, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dihexyl-5-[(Z)-[2-[[3-(trimethylazaniumyl)propylamino]oxymethyl]cyclooctylidene]methyl]spiro[5.7]tridec-1-en-13-yl]methoxyamino]propyl-trimethylazanium is sourced from PubChem (CID 58823256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).