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

C39H78N3O2+ — CID 102353259

IUPACdimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)NCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C39H77N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-34-42(5,6)35-31-33-40-39(44)38(36(3)4)41-37(43)32-29-27-25-16-14-12-10-8-2/h8,36,38H,2,7,9-35H2,1,3-6H3,(H-,40,41,43,44)/p+1/t38-/m0/s1
InChIKeyDSHUWQHDDDFAKS-LHEWISCISA-O
MW621.07 g/mol
LogP10.28
Rot. Bonds33

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

dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium (PubChem CID 102353259) has the molecular formula C39H78N3O2+ and a molecular weight of 621.07 g/mol. Its IUPAC name is dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium.

Molecular Properties

Compound Namedimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium
PubChem CID102353259
Molecular FormulaC39H78N3O2+
Molecular Weight621.07 g/mol
Exact Mass620.61
IUPAC Namedimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)NCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C39H77N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-34-42(5,6)35-31-33-40-39(44)38(36(3)4)41-37(43)32-29-27-25-16-14-12-10-8-2/h8,36,38H,2,7,9-35H2,1,3-6H3,(H-,40,41,43,44)/p+1/t38-/m0/s1
InChIKeyDSHUWQHDDDFAKS-LHEWISCISA-O
XLogP10.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.07
LogP ≤ 510.28
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-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium with MolForge

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Related Compounds

dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium
CID 102353260
(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
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]heptanamide
CID 171520136
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
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
dimethyl-prop-2-enyl-[3-(tetradecanoylamino)propyl]azanium
CID 22770245
dodecyl-hex-5-enyl-dimethylazanium
CID 14625828
N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide
CID 102143506

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium?
The IUPAC name of dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium (CID 102353259) is dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium.
What is the SMILES notation for dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium?
The canonical SMILES for dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium is C=CCCCCCCCCC(=O)N[C@H](C(=O)NCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium?
The InChIKey is DSHUWQHDDDFAKS-LHEWISCISA-O. The full InChI is InChI=1S/C39H77N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-34-42(5,6)35-31-33-40-39(44)38(36(3)4)41-37(43)32-29-27-25-16-14-12-10-8-2/h8,36,38H,2,7,9-35H2,1,3-6H3,(H-,40,41,43,44)/p+1/t38-/m0/s1.
What are the key properties of dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium?
dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium has a molecular weight of 621.07 g/mol, XLogP of 10.28, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium is sourced from PubChem (CID 102353259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).