dimethylamino-methyl-propan-2-yl-propoxyazanium

C9H23N2O+ — CID 163720904

IUPACdimethylamino-methyl-propan-2-yl-propoxyazanium
SMILESCCCO[N+](C)(C(C)C)N(C)C
InChIInChI=1S/C9H23N2O/c1-7-8-12-11(6,9(2)3)10(4)5/h9H,7-8H2,1-6H3/q+1
InChIKeyQLWVUPPYJVKMRS-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.66
Rot. Bonds5

About dimethylamino-methyl-propan-2-yl-propoxyazanium

dimethylamino-methyl-propan-2-yl-propoxyazanium (PubChem CID 163720904) has the molecular formula C9H23N2O+ and a molecular weight of 175.30 g/mol. Its IUPAC name is dimethylamino-methyl-propan-2-yl-propoxyazanium.

Molecular Properties

Compound Namedimethylamino-methyl-propan-2-yl-propoxyazanium
PubChem CID163720904
Molecular FormulaC9H23N2O+
Molecular Weight175.30 g/mol
Exact Mass175.18
IUPAC Namedimethylamino-methyl-propan-2-yl-propoxyazanium
SMILESCCCO[N+](C)(C(C)C)N(C)C
InChIInChI=1S/C9H23N2O/c1-7-8-12-11(6,9(2)3)10(4)5/h9H,7-8H2,1-6H3/q+1
InChIKeyQLWVUPPYJVKMRS-UHFFFAOYSA-N
XLogP1.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylamino-methyl-propan-2-yl-propoxyazanium?
The IUPAC name of dimethylamino-methyl-propan-2-yl-propoxyazanium (CID 163720904) is dimethylamino-methyl-propan-2-yl-propoxyazanium.
What is the SMILES notation for dimethylamino-methyl-propan-2-yl-propoxyazanium?
The canonical SMILES for dimethylamino-methyl-propan-2-yl-propoxyazanium is CCCO[N+](C)(C(C)C)N(C)C.
What is the InChIKey of dimethylamino-methyl-propan-2-yl-propoxyazanium?
The InChIKey is QLWVUPPYJVKMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N2O/c1-7-8-12-11(6,9(2)3)10(4)5/h9H,7-8H2,1-6H3/q+1.
What are the key properties of dimethylamino-methyl-propan-2-yl-propoxyazanium?
dimethylamino-methyl-propan-2-yl-propoxyazanium has a molecular weight of 175.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino-methyl-propan-2-yl-propoxyazanium is sourced from PubChem (CID 163720904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).