3-prop-2-enoyloxypropyl(tripropyl)azanium chloride

C15H30ClNO2 — CID 172640382

IUPAC3-prop-2-enoyloxypropyl(tripropyl)azanium chloride
SMILESC=CC(=O)OCCC[N+](CCC)(CCC)CCC.[Cl-]
InChIInChI=1S/C15H30NO2.ClH/c1-5-10-16(11-6-2,12-7-3)13-9-14-18-15(17)8-4;/h8H,4-7,9-14H2,1-3H3;1H/q+1;/p-1
InChIKeyQRVDIIQTWCLCPB-UHFFFAOYSA-M
MW291.86 g/mol
LogP0.16
Rot. Bonds11

About 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride

3-prop-2-enoyloxypropyl(tripropyl)azanium chloride (PubChem CID 172640382) has the molecular formula C15H30ClNO2 and a molecular weight of 291.86 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride.

Molecular Properties

Compound Name3-prop-2-enoyloxypropyl(tripropyl)azanium chloride
PubChem CID172640382
Molecular FormulaC15H30ClNO2
Molecular Weight291.86 g/mol
Exact Mass291.20
IUPAC Name3-prop-2-enoyloxypropyl(tripropyl)azanium chloride
SMILESC=CC(=O)OCCC[N+](CCC)(CCC)CCC.[Cl-]
InChIInChI=1S/C15H30NO2.ClH/c1-5-10-16(11-6-2,12-7-3)13-9-14-18-15(17)8-4;/h8H,4-7,9-14H2,1-3H3;1H/q+1;/p-1
InChIKeyQRVDIIQTWCLCPB-UHFFFAOYSA-M
XLogP0.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.86
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride?
The IUPAC name of 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride (CID 172640382) is 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride.
What is the SMILES notation for 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride?
The canonical SMILES for 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride is C=CC(=O)OCCC[N+](CCC)(CCC)CCC.[Cl-].
What is the InChIKey of 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride?
The InChIKey is QRVDIIQTWCLCPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30NO2.ClH/c1-5-10-16(11-6-2,12-7-3)13-9-14-18-15(17)8-4;/h8H,4-7,9-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride?
3-prop-2-enoyloxypropyl(tripropyl)azanium chloride has a molecular weight of 291.86 g/mol, XLogP of 0.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropyl(tripropyl)azanium chloride is sourced from PubChem (CID 172640382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).