3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride

C30H65ClN2O3 — CID 159241538

IUPAC3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.C[N+](C)(CCCN)CCCO.[Cl-]
InChIInChI=1S/C22H44O2.C8H21N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-10(2,6-3-5-9)7-4-8-11;/h2-21H2,1H3,(H,23,24);11H,3-9H2,1-2H3;1H/q;+1;/p-1
InChIKeySAGUSLNWQVALOY-UHFFFAOYSA-M
MW537.31 g/mol
LogP4.69
Rot. Bonds26

About 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride

3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride (PubChem CID 159241538) has the molecular formula C30H65ClN2O3 and a molecular weight of 537.31 g/mol. Its IUPAC name is 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride.

Molecular Properties

Compound Name3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride
PubChem CID159241538
Molecular FormulaC30H65ClN2O3
Molecular Weight537.31 g/mol
Exact Mass536.47
IUPAC Name3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.C[N+](C)(CCCN)CCCO.[Cl-]
InChIInChI=1S/C22H44O2.C8H21N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-10(2,6-3-5-9)7-4-8-11;/h2-21H2,1H3,(H,23,24);11H,3-9H2,1-2H3;1H/q;+1;/p-1
InChIKeySAGUSLNWQVALOY-UHFFFAOYSA-M
XLogP4.69
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.31
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-aminopentan-1-ol;octanoic acid
CID 21259313
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
hexadecanoic acid;pentan-1-amine
CID 161401164
decan-1-amine;dodecanoic acid
CID 173305256
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246
7-aminoheptanoic acid;heptanoic acid
CID 157060940
icosan-1-amine;octadecanoic acid
CID 174740583
pentan-1-amine;tetradecanoic acid
CID 174809000
methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride
CID 175102426

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride?
The IUPAC name of 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride (CID 159241538) is 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride.
What is the SMILES notation for 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride?
The canonical SMILES for 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride is CCCCCCCCCCCCCCCCCCCCCC(=O)O.C[N+](C)(CCCN)CCCO.[Cl-].
What is the InChIKey of 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride?
The InChIKey is SAGUSLNWQVALOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44O2.C8H21N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-10(2,6-3-5-9)7-4-8-11;/h2-21H2,1H3,(H,23,24);11H,3-9H2,1-2H3;1H/q;+1;/p-1.
What are the key properties of 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride?
3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride has a molecular weight of 537.31 g/mol, XLogP of 4.69, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride is sourced from PubChem (CID 159241538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).