1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate

C35H76ClN3O12 — CID 157165826

About 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate

1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate (PubChem CID 157165826) has the molecular formula C35H76ClN3O12 and a molecular weight of 766.45 g/mol. Its IUPAC name is 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate.

Molecular Properties

• Compound Name: 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate
• PubChem CID: 157165826
• Molecular Formula: C35H76ClN3O12
• Molecular Weight: 766.45 g/mol
• Exact Mass: 765.51
• IUPAC Name: 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate
• SMILES: C=C(C)C(=O)[O-].C=CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])[O-].O=C1OCCO1.[O-][Cl+3]([O-])([O-])O
• InChI: InChI=1S/3C8H20N.C4H6O2.C3H4O3.C3H6.CH2O3.ClHO4/c3*1-5-9(6-2,7-3)8-4;1-3(2)4(5)6;4-3-5-1-2-6-3;1-3-2;2-1(3)4;2-1(3,4)5/h3*5-8H2,1-4H3;1H2,2H3,(H,5,6);1-2H2;3H,1H2,2H3;(H2,2,3,4);(H,2,3,4,5)/q3*+1;;;;;/p-3
• InChIKey: AMWZDPCOHHIVLY-UHFFFAOYSA-K
• XLogP: -0.26
• TPSA: 228.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.45
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate?

The IUPAC name of 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate (CID 157165826) is 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate.

What is the SMILES notation for 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate?

The canonical SMILES for 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate is C=C(C)C(=O)[O-].C=CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])[O-].O=C1OCCO1.[O-][Cl+3]([O-])([O-])O.

What is the InChIKey of 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate?

The InChIKey is AMWZDPCOHHIVLY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H20N.C4H6O2.C3H4O3.C3H6.CH2O3.ClHO4/c3*1-5-9(6-2,7-3)8-4;1-3(2)4(5)6;4-3-5-1-2-6-3;1-3-2;2-1(3)4;2-1(3,4)5/h3*5-8H2,1-4H3;1H2,2H3,(H,5,6);1-2H2;3H,1H2,2H3;(H2,2,3,4);(H,2,3,4,5)/q3*+1;;;;;/p-3.

What are the key properties of 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate?

1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate has a molecular weight of 766.45 g/mol, XLogP of -0.26, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dioxolan-2-one;2-methylprop-2-enoate;perchloric acid;prop-1-ene;tris(tetraethylazanium);carbonate is sourced from PubChem (CID 157165826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).