3-aminopropyl-dimethyl-prop-2-enoylazanium

C8H17N2O+ — CID 87384189

IUPAC3-aminopropyl-dimethyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(C)CCCN
InChIInChI=1S/C8H17N2O/c1-4-8(11)10(2,3)7-5-6-9/h4H,1,5-7,9H2,2-3H3/q+1
InChIKeyNZFNIKYHNGWIDH-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.12
Rot. Bonds4

About 3-aminopropyl-dimethyl-prop-2-enoylazanium

3-aminopropyl-dimethyl-prop-2-enoylazanium (PubChem CID 87384189) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-prop-2-enoylazanium.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-prop-2-enoylazanium
PubChem CID87384189
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name3-aminopropyl-dimethyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(C)CCCN
InChIInChI=1S/C8H17N2O/c1-4-8(11)10(2,3)7-5-6-9/h4H,1,5-7,9H2,2-3H3/q+1
InChIKeyNZFNIKYHNGWIDH-UHFFFAOYSA-N
XLogP0.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-aminopropyl-dimethyl-prop-2-enoylazanium?
The IUPAC name of 3-aminopropyl-dimethyl-prop-2-enoylazanium (CID 87384189) is 3-aminopropyl-dimethyl-prop-2-enoylazanium.
What is the SMILES notation for 3-aminopropyl-dimethyl-prop-2-enoylazanium?
The canonical SMILES for 3-aminopropyl-dimethyl-prop-2-enoylazanium is C=CC(=O)[N+](C)(C)CCCN.
What is the InChIKey of 3-aminopropyl-dimethyl-prop-2-enoylazanium?
The InChIKey is NZFNIKYHNGWIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O/c1-4-8(11)10(2,3)7-5-6-9/h4H,1,5-7,9H2,2-3H3/q+1.
What are the key properties of 3-aminopropyl-dimethyl-prop-2-enoylazanium?
3-aminopropyl-dimethyl-prop-2-enoylazanium has a molecular weight of 157.24 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dimethyl-prop-2-enoylazanium is sourced from PubChem (CID 87384189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).