trimethyl-[1-(prop-2-enylamino)propyl]azanium

C9H21N2+ — CID 87146309

IUPACtrimethyl-[1-(prop-2-enylamino)propyl]azanium
SMILESC=CCNC(CC)[N+](C)(C)C
InChIInChI=1S/C9H21N2/c1-6-8-10-9(7-2)11(3,4)5/h6,9-10H,1,7-8H2,2-5H3/q+1
InChIKeyMTMVQMLBMIRFBX-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.20
Rot. Bonds5

About trimethyl-[1-(prop-2-enylamino)propyl]azanium

trimethyl-[1-(prop-2-enylamino)propyl]azanium (PubChem CID 87146309) has the molecular formula C9H21N2+ and a molecular weight of 157.28 g/mol. Its IUPAC name is trimethyl-[1-(prop-2-enylamino)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-(prop-2-enylamino)propyl]azanium
PubChem CID87146309
Molecular FormulaC9H21N2+
Molecular Weight157.28 g/mol
Exact Mass157.17
IUPAC Nametrimethyl-[1-(prop-2-enylamino)propyl]azanium
SMILESC=CCNC(CC)[N+](C)(C)C
InChIInChI=1S/C9H21N2/c1-6-8-10-9(7-2)11(3,4)5/h6,9-10H,1,7-8H2,2-5H3/q+1
InChIKeyMTMVQMLBMIRFBX-UHFFFAOYSA-N
XLogP1.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 trimethyl-[1-(prop-2-enylamino)propyl]azanium?
The IUPAC name of trimethyl-[1-(prop-2-enylamino)propyl]azanium (CID 87146309) is trimethyl-[1-(prop-2-enylamino)propyl]azanium.
What is the SMILES notation for trimethyl-[1-(prop-2-enylamino)propyl]azanium?
The canonical SMILES for trimethyl-[1-(prop-2-enylamino)propyl]azanium is C=CCNC(CC)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-(prop-2-enylamino)propyl]azanium?
The InChIKey is MTMVQMLBMIRFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2/c1-6-8-10-9(7-2)11(3,4)5/h6,9-10H,1,7-8H2,2-5H3/q+1.
What are the key properties of trimethyl-[1-(prop-2-enylamino)propyl]azanium?
trimethyl-[1-(prop-2-enylamino)propyl]azanium has a molecular weight of 157.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(prop-2-enylamino)propyl]azanium is sourced from PubChem (CID 87146309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).