[3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium

C10H23Cl2N2O+ — CID 56966372

IUPAC[3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium
SMILESCC(C)(CC[N+](C)(C)CCCO)N(Cl)Cl
InChIInChI=1S/C10H23Cl2N2O/c1-10(2,13(11)12)6-8-14(3,4)7-5-9-15/h15H,5-9H2,1-4H3/q+1
InChIKeyRRRCZQNBIIXDNZ-UHFFFAOYSA-N
MW258.21 g/mol
LogP2.22
Rot. Bonds7

About [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium

[3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium (PubChem CID 56966372) has the molecular formula C10H23Cl2N2O+ and a molecular weight of 258.21 g/mol. Its IUPAC name is [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Name[3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium
PubChem CID56966372
Molecular FormulaC10H23Cl2N2O+
Molecular Weight258.21 g/mol
Exact Mass257.12
IUPAC Name[3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium
SMILESCC(C)(CC[N+](C)(C)CCCO)N(Cl)Cl
InChIInChI=1S/C10H23Cl2N2O/c1-10(2,13(11)12)6-8-14(3,4)7-5-9-15/h15H,5-9H2,1-4H3/q+1
InChIKeyRRRCZQNBIIXDNZ-UHFFFAOYSA-N
XLogP2.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium?
The IUPAC name of [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium (CID 56966372) is [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium?
The canonical SMILES for [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium is CC(C)(CC[N+](C)(C)CCCO)N(Cl)Cl.
What is the InChIKey of [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium?
The InChIKey is RRRCZQNBIIXDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23Cl2N2O/c1-10(2,13(11)12)6-8-14(3,4)7-5-9-15/h15H,5-9H2,1-4H3/q+1.
What are the key properties of [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium?
[3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium has a molecular weight of 258.21 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dichloroamino)-3-methylbutyl]-(3-hydroxypropyl)-dimethylazanium is sourced from PubChem (CID 56966372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).