ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium

C10H21N2O+ — CID 18325531

IUPACethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC
InChIInChI=1S/C10H20N2O/c1-5-10(13)11-8-7-9-12(3,4)6-2/h5H,1,6-9H2,2-4H3/p+1
InChIKeySFLDVYRLBRAQOZ-UHFFFAOYSA-O
MW185.29 g/mol
LogP0.77
Rot. Bonds6

About ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium

ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 18325531) has the molecular formula C10H21N2O+ and a molecular weight of 185.29 g/mol. Its IUPAC name is ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID18325531
Molecular FormulaC10H21N2O+
Molecular Weight185.29 g/mol
Exact Mass185.16
IUPAC Nameethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC
InChIInChI=1S/C10H20N2O/c1-5-10(13)11-8-7-9-12(3,4)6-2/h5H,1,6-9H2,2-4H3/p+1
InChIKeySFLDVYRLBRAQOZ-UHFFFAOYSA-O
XLogP0.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (CID 18325531) is ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is SFLDVYRLBRAQOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O/c1-5-10(13)11-8-7-9-12(3,4)6-2/h5H,1,6-9H2,2-4H3/p+1.
What are the key properties of ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 185.29 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 18325531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).