(3-carboxy-2-hydroxyhexyl)-trimethylazanium

C10H22NO3+ — CID 54318485

IUPAC(3-carboxy-2-hydroxyhexyl)-trimethylazanium
SMILESCCCC(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C10H21NO3/c1-5-6-8(10(13)14)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3/p+1
InChIKeySPXMKLQOUKDKNS-UHFFFAOYSA-O
MW204.29 g/mol
LogP0.55
Rot. Bonds6

About (3-carboxy-2-hydroxyhexyl)-trimethylazanium

(3-carboxy-2-hydroxyhexyl)-trimethylazanium (PubChem CID 54318485) has the molecular formula C10H22NO3+ and a molecular weight of 204.29 g/mol. Its IUPAC name is (3-carboxy-2-hydroxyhexyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxyhexyl)-trimethylazanium
PubChem CID54318485
Molecular FormulaC10H22NO3+
Molecular Weight204.29 g/mol
Exact Mass204.16
IUPAC Name(3-carboxy-2-hydroxyhexyl)-trimethylazanium
SMILESCCCC(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C10H21NO3/c1-5-6-8(10(13)14)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3/p+1
InChIKeySPXMKLQOUKDKNS-UHFFFAOYSA-O
XLogP0.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxyhexyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-hydroxyhexyl)-trimethylazanium (CID 54318485) is (3-carboxy-2-hydroxyhexyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-hydroxyhexyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-hydroxyhexyl)-trimethylazanium is CCCC(C(=O)O)C(O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-hydroxyhexyl)-trimethylazanium?
The InChIKey is SPXMKLQOUKDKNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21NO3/c1-5-6-8(10(13)14)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-hydroxyhexyl)-trimethylazanium?
(3-carboxy-2-hydroxyhexyl)-trimethylazanium has a molecular weight of 204.29 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxyhexyl)-trimethylazanium is sourced from PubChem (CID 54318485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).