hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium

C17H37N2O4S+ — CID 140615714

IUPAChydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium
SMILESCCCC(CCCCCCCC(=O)NCCC[N+](C)(C)O)S(=O)O
InChIInChI=1S/C17H36N2O4S/c1-4-11-16(24(22)23)12-8-6-5-7-9-13-17(20)18-14-10-15-19(2,3)21/h16,21H,4-15H2,1-3H3,(H-,18,20,22,23)/p+1
InChIKeyCYDUPWYJYHHHRR-UHFFFAOYSA-O
MW365.56 g/mol
LogP3.08
Rot. Bonds15

About hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium

hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium (PubChem CID 140615714) has the molecular formula C17H37N2O4S+ and a molecular weight of 365.56 g/mol. Its IUPAC name is hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium.

Molecular Properties

Compound Namehydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium
PubChem CID140615714
Molecular FormulaC17H37N2O4S+
Molecular Weight365.56 g/mol
Exact Mass365.25
IUPAC Namehydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium
SMILESCCCC(CCCCCCCC(=O)NCCC[N+](C)(C)O)S(=O)O
InChIInChI=1S/C17H36N2O4S/c1-4-11-16(24(22)23)12-8-6-5-7-9-13-17(20)18-14-10-15-19(2,3)21/h16,21H,4-15H2,1-3H3,(H-,18,20,22,23)/p+1
InChIKeyCYDUPWYJYHHHRR-UHFFFAOYSA-O
XLogP3.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium
CID 170027520
hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium
CID 140615701
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
CID 87400028
disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide
CID 157074763
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium
CID 163969534
3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
CID 160759465
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
4,7-bis[3-oxo-3-(tetradecylamino)propyl]-N,N'-di(tetradecyl)decanediamide;N,N'-di(tetradecyl)decanediamide;4-[3-oxo-3-(tetradecylamino)propyl]-N,N'-di(tetradecyl)decanediamide;4-propyl-N,N'-di(tetradecyl)heptanediamide;N-tetradecylheptanamide
CID 123155920
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium?
The IUPAC name of hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium (CID 140615714) is hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium.
What is the SMILES notation for hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium?
The canonical SMILES for hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium is CCCC(CCCCCCCC(=O)NCCC[N+](C)(C)O)S(=O)O.
What is the InChIKey of hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium?
The InChIKey is CYDUPWYJYHHHRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H36N2O4S/c1-4-11-16(24(22)23)12-8-6-5-7-9-13-17(20)18-14-10-15-19(2,3)21/h16,21H,4-15H2,1-3H3,(H-,18,20,22,23)/p+1.
What are the key properties of hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium?
hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium has a molecular weight of 365.56 g/mol, XLogP of 3.08, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[3-(9-sulfinododecanoylamino)propyl]azanium is sourced from PubChem (CID 140615714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).