ditert-butyl-(5-carboxynonan-5-yl)-methylazanium

C19H40NO2+ — CID 57126930

IUPACditert-butyl-(5-carboxynonan-5-yl)-methylazanium
SMILESCCCCC(CCCC)(C(=O)O)[N+](C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H39NO2/c1-10-12-14-19(16(21)22,15-13-11-2)20(9,17(3,4)5)18(6,7)8/h10-15H2,1-9H3/p+1
InChIKeyXQFFVNFDPNHKNI-UHFFFAOYSA-O
MW314.53 g/mol
LogP5.23
Rot. Bonds8

About ditert-butyl-(5-carboxynonan-5-yl)-methylazanium

ditert-butyl-(5-carboxynonan-5-yl)-methylazanium (PubChem CID 57126930) has the molecular formula C19H40NO2+ and a molecular weight of 314.53 g/mol. Its IUPAC name is ditert-butyl-(5-carboxynonan-5-yl)-methylazanium.

Molecular Properties

Compound Nameditert-butyl-(5-carboxynonan-5-yl)-methylazanium
PubChem CID57126930
Molecular FormulaC19H40NO2+
Molecular Weight314.53 g/mol
Exact Mass314.31
IUPAC Nameditert-butyl-(5-carboxynonan-5-yl)-methylazanium
SMILESCCCCC(CCCC)(C(=O)O)[N+](C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H39NO2/c1-10-12-14-19(16(21)22,15-13-11-2)20(9,17(3,4)5)18(6,7)8/h10-15H2,1-9H3/p+1
InChIKeyXQFFVNFDPNHKNI-UHFFFAOYSA-O
XLogP5.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 ditert-butyl-(5-carboxynonan-5-yl)-methylazanium?
The IUPAC name of ditert-butyl-(5-carboxynonan-5-yl)-methylazanium (CID 57126930) is ditert-butyl-(5-carboxynonan-5-yl)-methylazanium.
What is the SMILES notation for ditert-butyl-(5-carboxynonan-5-yl)-methylazanium?
The canonical SMILES for ditert-butyl-(5-carboxynonan-5-yl)-methylazanium is CCCCC(CCCC)(C(=O)O)[N+](C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-(5-carboxynonan-5-yl)-methylazanium?
The InChIKey is XQFFVNFDPNHKNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H39NO2/c1-10-12-14-19(16(21)22,15-13-11-2)20(9,17(3,4)5)18(6,7)8/h10-15H2,1-9H3/p+1.
What are the key properties of ditert-butyl-(5-carboxynonan-5-yl)-methylazanium?
ditert-butyl-(5-carboxynonan-5-yl)-methylazanium has a molecular weight of 314.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-(5-carboxynonan-5-yl)-methylazanium is sourced from PubChem (CID 57126930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).