trimethyl-[3-(prop-2-enoylamino)pentyl]azanium

C11H23N2O+ — CID 87944064

IUPACtrimethyl-[3-(prop-2-enoylamino)pentyl]azanium
SMILESC=CC(=O)NC(CC)CC[N+](C)(C)C
InChIInChI=1S/C11H22N2O/c1-6-10(12-11(14)7-2)8-9-13(3,4)5/h7,10H,2,6,8-9H2,1,3-5H3/p+1
InChIKeyRDOVPXNGGJMJIE-UHFFFAOYSA-O
MW199.32 g/mol
LogP1.16
Rot. Bonds6

About trimethyl-[3-(prop-2-enoylamino)pentyl]azanium

trimethyl-[3-(prop-2-enoylamino)pentyl]azanium (PubChem CID 87944064) has the molecular formula C11H23N2O+ and a molecular weight of 199.32 g/mol. Its IUPAC name is trimethyl-[3-(prop-2-enoylamino)pentyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(prop-2-enoylamino)pentyl]azanium
PubChem CID87944064
Molecular FormulaC11H23N2O+
Molecular Weight199.32 g/mol
Exact Mass199.18
IUPAC Nametrimethyl-[3-(prop-2-enoylamino)pentyl]azanium
SMILESC=CC(=O)NC(CC)CC[N+](C)(C)C
InChIInChI=1S/C11H22N2O/c1-6-10(12-11(14)7-2)8-9-13(3,4)5/h7,10H,2,6,8-9H2,1,3-5H3/p+1
InChIKeyRDOVPXNGGJMJIE-UHFFFAOYSA-O
XLogP1.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[3-(prop-2-enoylamino)pentyl]azanium?
The IUPAC name of trimethyl-[3-(prop-2-enoylamino)pentyl]azanium (CID 87944064) is trimethyl-[3-(prop-2-enoylamino)pentyl]azanium.
What is the SMILES notation for trimethyl-[3-(prop-2-enoylamino)pentyl]azanium?
The canonical SMILES for trimethyl-[3-(prop-2-enoylamino)pentyl]azanium is C=CC(=O)NC(CC)CC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-(prop-2-enoylamino)pentyl]azanium?
The InChIKey is RDOVPXNGGJMJIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2O/c1-6-10(12-11(14)7-2)8-9-13(3,4)5/h7,10H,2,6,8-9H2,1,3-5H3/p+1.
What are the key properties of trimethyl-[3-(prop-2-enoylamino)pentyl]azanium?
trimethyl-[3-(prop-2-enoylamino)pentyl]azanium has a molecular weight of 199.32 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(prop-2-enoylamino)pentyl]azanium is sourced from PubChem (CID 87944064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).