3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride

C10H23ClN2O2 — CID 21316369

IUPAC3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCN(C=O)CCCO.[Cl-]
InChIInChI=1S/C10H23N2O2.ClH/c1-12(2,3)8-4-6-11(10-14)7-5-9-13;/h10,13H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyAQGHRVIOVBWIBE-UHFFFAOYSA-M
MW238.76 g/mol
LogP-3.07
Rot. Bonds8

About 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride

3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride (PubChem CID 21316369) has the molecular formula C10H23ClN2O2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride
PubChem CID21316369
Molecular FormulaC10H23ClN2O2
Molecular Weight238.76 g/mol
Exact Mass238.14
IUPAC Name3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCN(C=O)CCCO.[Cl-]
InChIInChI=1S/C10H23N2O2.ClH/c1-12(2,3)8-4-6-11(10-14)7-5-9-13;/h10,13H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyAQGHRVIOVBWIBE-UHFFFAOYSA-M
XLogP-3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 5-3.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride?
The IUPAC name of 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride (CID 21316369) is 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride.
What is the SMILES notation for 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride?
The canonical SMILES for 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride is C[N+](C)(C)CCCN(C=O)CCCO.[Cl-].
What is the InChIKey of 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride?
The InChIKey is AQGHRVIOVBWIBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23N2O2.ClH/c1-12(2,3)8-4-6-11(10-14)7-5-9-13;/h10,13H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride?
3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride has a molecular weight of 238.76 g/mol, XLogP of -3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[formyl(3-hydroxypropyl)amino]propyl-trimethylazanium chloride is sourced from PubChem (CID 21316369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).