dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium

C42H84N3O2+ — CID 102353260

IUPACdimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C42H83N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-29-33-37-45(5,6)38-34-30-28-32-36-43-42(47)41(39(3)4)44-40(46)35-31-27-25-16-14-12-10-8-2/h8,39,41H,2,7,9-38H2,1,3-6H3,(H-,43,44,46,47)/p+1/t41-/m0/s1
InChIKeyOBRUOYYZLUYEFU-RWYGWLOXSA-O
MW663.15 g/mol
LogP11.45
Rot. Bonds36

About dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium

dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium (PubChem CID 102353260) has the molecular formula C42H84N3O2+ and a molecular weight of 663.15 g/mol. Its IUPAC name is dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium.

Molecular Properties

Compound Namedimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium
PubChem CID102353260
Molecular FormulaC42H84N3O2+
Molecular Weight663.15 g/mol
Exact Mass662.66
IUPAC Namedimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C42H83N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-29-33-37-45(5,6)38-34-30-28-32-36-43-42(47)41(39(3)4)44-40(46)35-31-27-25-16-14-12-10-8-2/h8,39,41H,2,7,9-38H2,1,3-6H3,(H-,43,44,46,47)/p+1/t41-/m0/s1
InChIKeyOBRUOYYZLUYEFU-RWYGWLOXSA-O
XLogP11.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.15
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium 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

dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium
CID 102353259
(2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide
CID 101122501
hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 3344491
dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
CID 15007478
N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]heptanamide
CID 171520136
N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide
CID 58421158
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide
CID 102143506
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
[11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium
CID 101025166
dodecyl-hex-5-enyl-dimethylazanium
CID 14625828
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757

Frequently Asked Questions

What is the IUPAC name of dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium?
The IUPAC name of dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium (CID 102353260) is dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium.
What is the SMILES notation for dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium?
The canonical SMILES for dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium is C=CCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium?
The InChIKey is OBRUOYYZLUYEFU-RWYGWLOXSA-O. The full InChI is InChI=1S/C42H83N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-29-33-37-45(5,6)38-34-30-28-32-36-43-42(47)41(39(3)4)44-40(46)35-31-27-25-16-14-12-10-8-2/h8,39,41H,2,7,9-38H2,1,3-6H3,(H-,43,44,46,47)/p+1/t41-/m0/s1.
What are the key properties of dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium?
dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium has a molecular weight of 663.15 g/mol, XLogP of 11.45, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium is sourced from PubChem (CID 102353260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).