1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid

C14H26NO5+ — CID 91459865

IUPAC1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid
SMILESCCC1(C(=O)O)CC[N+](C(=O)O)(C(C)(C)C)CCC1O
InChIInChI=1S/C14H25NO5/c1-5-14(11(17)18)7-9-15(12(19)20,13(2,3)4)8-6-10(14)16/h10,16H,5-9H2,1-4H3,(H-,17,18,19,20)/p+1
InChIKeyUAQKWGOYJVZWKF-UHFFFAOYSA-O
MW288.36 g/mol
LogP1.92
Rot. Bonds2

About 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid

1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid (PubChem CID 91459865) has the molecular formula C14H26NO5+ and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid
PubChem CID91459865
Molecular FormulaC14H26NO5+
Molecular Weight288.36 g/mol
Exact Mass288.18
IUPAC Name1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid
SMILESCCC1(C(=O)O)CC[N+](C(=O)O)(C(C)(C)C)CCC1O
InChIInChI=1S/C14H25NO5/c1-5-14(11(17)18)7-9-15(12(19)20,13(2,3)4)8-6-10(14)16/h10,16H,5-9H2,1-4H3,(H-,17,18,19,20)/p+1
InChIKeyUAQKWGOYJVZWKF-UHFFFAOYSA-O
XLogP1.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid?
The IUPAC name of 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid (CID 91459865) is 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid?
The canonical SMILES for 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid is CCC1(C(=O)O)CC[N+](C(=O)O)(C(C)(C)C)CCC1O.
What is the InChIKey of 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid?
The InChIKey is UAQKWGOYJVZWKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25NO5/c1-5-14(11(17)18)7-9-15(12(19)20,13(2,3)4)8-6-10(14)16/h10,16H,5-9H2,1-4H3,(H-,17,18,19,20)/p+1.
What are the key properties of 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid?
1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid has a molecular weight of 288.36 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid is sourced from PubChem (CID 91459865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).