methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium

C18H38N2O5S — CID 3038532

IUPACmethyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium
SMILESC=CCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C17H34N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)4;1-5-6(2,3)4/h5H,1,6-16H2,2-4H3;1H3,(H,2,3,4)
InChIKeyMQMUSWOUVRONBK-UHFFFAOYSA-N
MW394.58 g/mol
LogP2.60
Rot. Bonds14

About methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium

methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium (PubChem CID 3038532) has the molecular formula C18H38N2O5S and a molecular weight of 394.58 g/mol. Its IUPAC name is methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium
PubChem CID3038532
Molecular FormulaC18H38N2O5S
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Namemethyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium
SMILESC=CCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C17H34N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)4;1-5-6(2,3)4/h5H,1,6-16H2,2-4H3;1H3,(H,2,3,4)
InChIKeyMQMUSWOUVRONBK-UHFFFAOYSA-N
XLogP2.60
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

N-(3-(Dimethylamino)propyl)oleamide
CID 6436063
(3-Lauramidopropyl)trimethylammonium methyl sulfate
CID 160947
Linoleamidopropyl Dimethylamine
CID 16745071
9-Octadecenamide, N,N'-[(methylimino)di-3,1-propanediyl]bis-, (9Z,9'Z)-
CID 6441654
Stearamidopropyl trimonium methosulfate
CID 87995
Linoleamidopropyl ethyldimonium ethosulfate
CID 71587374
13-Docosenamide, N-(3-(dimethylamino)propyl)-, (13Z)-
CID 87989022
9-Octadecenamide, N-(3-aminopropyl)-, (9Z)-
CID 6436067
10-Undecenamide, N-(3-(dimethylamino)propyl)-
CID 57483251
1-Propanaminium, N,N,N-trimethyl-3-[[(13Z)-1-oxo-13-docosen-1-yl]amino]-, chloride (1:1)
CID 56842935
Ammonium, (2-(10-undecenamido)ethyl)trimethyl-, iodide
CID 58769
N-[3-(Dimethylamino)propyl]-9-octadecenamide
CID 66956

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium?
The IUPAC name of methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium (CID 3038532) is methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium.
What is the SMILES notation for methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium?
The canonical SMILES for methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium is C=CCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium?
The InChIKey is MQMUSWOUVRONBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)4;1-5-6(2,3)4/h5H,1,6-16H2,2-4H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium?
methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium has a molecular weight of 394.58 g/mol, XLogP of 2.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl-[3-(undec-10-enoylamino)propyl]azanium is sourced from PubChem (CID 3038532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).