3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium

C22H46NO5+ — CID 101276071

IUPAC3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium
SMILESCCCCCCC(O)C[N+](CCO)(CCCC(=O)O)CC(O)CCCCCC
InChIInChI=1S/C22H45NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h20-21,24-26H,3-19H2,1-2H3/p+1
InChIKeyZJCWSKMSEUADNX-UHFFFAOYSA-O
MW404.61 g/mol
LogP3.32
Rot. Bonds20

About 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium

3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium (PubChem CID 101276071) has the molecular formula C22H46NO5+ and a molecular weight of 404.61 g/mol. Its IUPAC name is 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium
PubChem CID101276071
Molecular FormulaC22H46NO5+
Molecular Weight404.61 g/mol
Exact Mass404.34
IUPAC Name3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium
SMILESCCCCCCC(O)C[N+](CCO)(CCCC(=O)O)CC(O)CCCCCC
InChIInChI=1S/C22H45NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h20-21,24-26H,3-19H2,1-2H3/p+1
InChIKeyZJCWSKMSEUADNX-UHFFFAOYSA-O
XLogP3.32
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium
CID 101276627
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
CID 101276731
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392
14-hydroxypentacosanoic acid
CID 169276940
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium?
The IUPAC name of 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium (CID 101276071) is 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium.
What is the SMILES notation for 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium?
The canonical SMILES for 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium is CCCCCCC(O)C[N+](CCO)(CCCC(=O)O)CC(O)CCCCCC.
What is the InChIKey of 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium?
The InChIKey is ZJCWSKMSEUADNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H45NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h20-21,24-26H,3-19H2,1-2H3/p+1.
What are the key properties of 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium?
3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium has a molecular weight of 404.61 g/mol, XLogP of 3.32, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium is sourced from PubChem (CID 101276071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).