3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium

C12H27N2+ — CID 156500541

IUPAC3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)CCCNC(C)(C)C
InChIInChI=1S/C12H27N2/c1-7-10-14(5,6)11-8-9-13-12(2,3)4/h7,13H,1,8-11H2,2-6H3/q+1
InChIKeyXJAXUXNCWSHWJJ-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.03
Rot. Bonds6

About 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium

3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium (PubChem CID 156500541) has the molecular formula C12H27N2+ and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium
PubChem CID156500541
Molecular FormulaC12H27N2+
Molecular Weight199.36 g/mol
Exact Mass199.22
IUPAC Name3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)CCCNC(C)(C)C
InChIInChI=1S/C12H27N2/c1-7-10-14(5,6)11-8-9-13-12(2,3)4/h7,13H,1,8-11H2,2-6H3/q+1
InChIKeyXJAXUXNCWSHWJJ-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium?
The IUPAC name of 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium (CID 156500541) is 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium.
What is the SMILES notation for 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium?
The canonical SMILES for 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)CCCNC(C)(C)C.
What is the InChIKey of 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium?
The InChIKey is XJAXUXNCWSHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N2/c1-7-10-14(5,6)11-8-9-13-12(2,3)4/h7,13H,1,8-11H2,2-6H3/q+1.
What are the key properties of 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium?
3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium has a molecular weight of 199.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)propyl-dimethyl-prop-2-enylazanium is sourced from PubChem (CID 156500541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).