1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride

C12H26ClNO3 — CID 87526798

IUPAC1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride
SMILESC=CCC(OCC)(OCC)[N+](C)(C)OCC.[Cl-]
InChIInChI=1S/C12H26NO3.ClH/c1-7-11-12(14-8-2,15-9-3)13(5,6)16-10-4;/h7H,1,8-11H2,2-6H3;1H/q+1;/p-1
InChIKeyVMMHJWXKCZBEJS-UHFFFAOYSA-M
MW267.80 g/mol
LogP-0.68
Rot. Bonds9

About 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride

1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride (PubChem CID 87526798) has the molecular formula C12H26ClNO3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride.

Molecular Properties

Compound Name1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride
PubChem CID87526798
Molecular FormulaC12H26ClNO3
Molecular Weight267.80 g/mol
Exact Mass267.16
IUPAC Name1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride
SMILESC=CCC(OCC)(OCC)[N+](C)(C)OCC.[Cl-]
InChIInChI=1S/C12H26NO3.ClH/c1-7-11-12(14-8-2,15-9-3)13(5,6)16-10-4;/h7H,1,8-11H2,2-6H3;1H/q+1;/p-1
InChIKeyVMMHJWXKCZBEJS-UHFFFAOYSA-M
XLogP-0.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-4-methoxypent-1-ene
CID 150119013
4,4-diethoxytridec-1-ene
CID 150818454
ethyl-dimethyl-(4-methylhepta-1,6-dien-4-yl)azanium
CID 139860318
2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane
CID 71309473
2-ethoxy-2-methylpropane
CID 12512
2-ethoxy-2-(113C)methyl(1,3-13C2)propane
CID 71308925
(1-ethenoxy-1-ethoxybut-3-enyl)benzene
CID 175202347
1-ethoxy-2-methylpent-4-en-2-ol
CID 71384768
diethyl-methyl-(2-methyl-2-prop-2-enoxypropyl)azanium
CID 145267662
ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
CID 175702679
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride?
The IUPAC name of 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride (CID 87526798) is 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride.
What is the SMILES notation for 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride?
The canonical SMILES for 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride is C=CCC(OCC)(OCC)[N+](C)(C)OCC.[Cl-].
What is the InChIKey of 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride?
The InChIKey is VMMHJWXKCZBEJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26NO3.ClH/c1-7-11-12(14-8-2,15-9-3)13(5,6)16-10-4;/h7H,1,8-11H2,2-6H3;1H/q+1;/p-1.
What are the key properties of 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride?
1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride has a molecular weight of 267.80 g/mol, XLogP of -0.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxybut-3-enyl-ethoxy-dimethylazanium chloride is sourced from PubChem (CID 87526798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).