octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride

C57H119Cl2N3O2 — CID 161309442

IUPACoctadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride
SMILESC=CC(=O)CCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)CCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCCN.[Cl-].[Cl-]
InChIInChI=1S/C29H60NO.C18H39N.C10H20NO.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)27-24-25-28-30(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-10(12)8-6-7-9-11(2,3)4;;/h5-28H2,1-4H3;2-19H2,1H3;5H,1,6-9H2,2-4H3;2*1H/q+1;;+1;;/p-2
InChIKeyMOTUUCSFBMVORI-UHFFFAOYSA-L
MW949.50 g/mol
LogP11.09
Rot. Bonds47

About octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride

octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride (PubChem CID 161309442) has the molecular formula C57H119Cl2N3O2 and a molecular weight of 949.50 g/mol. Its IUPAC name is octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride.

Molecular Properties

Compound Nameoctadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride
PubChem CID161309442
Molecular FormulaC57H119Cl2N3O2
Molecular Weight949.50 g/mol
Exact Mass947.87
IUPAC Nameoctadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride
SMILESC=CC(=O)CCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)CCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCCN.[Cl-].[Cl-]
InChIInChI=1S/C29H60NO.C18H39N.C10H20NO.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)27-24-25-28-30(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-10(12)8-6-7-9-11(2,3)4;;/h5-28H2,1-4H3;2-19H2,1H3;5H,1,6-9H2,2-4H3;2*1H/q+1;;+1;;/p-2
InChIKeyMOTUUCSFBMVORI-UHFFFAOYSA-L
XLogP11.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.50
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride 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

nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
decan-1-amine;prop-2-enamide
CID 162009588
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
prop-2-enoic acid;undecan-6-one
CID 122573755
8-aminooctan-4-one
CID 25202394
ethene;tridecan-7-one
CID 159715360
(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
CID 175207333

Frequently Asked Questions

What is the IUPAC name of octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride?
The IUPAC name of octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride (CID 161309442) is octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride.
What is the SMILES notation for octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride?
The canonical SMILES for octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride is C=CC(=O)CCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCCCCCC(=O)CCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCCN.[Cl-].[Cl-].
What is the InChIKey of octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride?
The InChIKey is MOTUUCSFBMVORI-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H60NO.C18H39N.C10H20NO.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)27-24-25-28-30(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-10(12)8-6-7-9-11(2,3)4;;/h5-28H2,1-4H3;2-19H2,1H3;5H,1,6-9H2,2-4H3;2*1H/q+1;;+1;;/p-2.
What are the key properties of octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride?
octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride has a molecular weight of 949.50 g/mol, XLogP of 11.09, 47 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride is sourced from PubChem (CID 161309442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).