[1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium

C12H27N2O4+ — CID 87835528

IUPAC[1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium
SMILESC=CC[N+](CCO)(CCO)C(C(O)CO)N(C)C
InChIInChI=1S/C12H27N2O4/c1-4-5-14(6-8-15,7-9-16)12(13(2)3)11(18)10-17/h4,11-12,15-18H,1,5-10H2,2-3H3/q+1
InChIKeyFOTYKHXVDVBATD-UHFFFAOYSA-N
MW263.36 g/mol
LogP-1.79
Rot. Bonds10

About [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium

[1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium (PubChem CID 87835528) has the molecular formula C12H27N2O4+ and a molecular weight of 263.36 g/mol. Its IUPAC name is [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium.

Molecular Properties

Compound Name[1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium
PubChem CID87835528
Molecular FormulaC12H27N2O4+
Molecular Weight263.36 g/mol
Exact Mass263.20
IUPAC Name[1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium
SMILESC=CC[N+](CCO)(CCO)C(C(O)CO)N(C)C
InChIInChI=1S/C12H27N2O4/c1-4-5-14(6-8-15,7-9-16)12(13(2)3)11(18)10-17/h4,11-12,15-18H,1,5-10H2,2-3H3/q+1
InChIKeyFOTYKHXVDVBATD-UHFFFAOYSA-N
XLogP-1.79
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[2,3-Dihydroxypropyl(prop-2-enyl)amino]propane-1,2-diol;hydrochloride
CID 9794791
3-[2,3-Dihydroxypropyl(prop-2-enyl)amino]propane-1,2-diol
CID 9794792
Bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride
CID 10221373
Bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium
CID 10221374
3-[Bis(prop-2-enyl)amino]propane-1,2-diol
CID 13608918
1,1-Bis[bis(prop-2-enyl)amino]propan-2-ol
CID 22414089
3-[2-[2,3-Dihydroxypropyl(prop-2-enyl)amino]propyl-prop-2-enylamino]propane-1,2-diol
CID 22889171
1-[Ethyl(methyl)amino]-1-[ethyl(prop-2-enyl)amino]propan-2-ol
CID 23520467
2,3-Dihydroxypropyl-methyl-bis(prop-2-enyl)azanium
CID 23569837
1-[Bis(prop-2-enyl)amino]propane-1,2-diol
CID 87394957
3-[1-[Bis(2,3-dihydroxypropyl)amino]prop-1-enyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol
CID 87736507
2,3-Dihydroxypropyl-tris(prop-2-enyl)azanium
CID 87769825

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium?
The IUPAC name of [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium (CID 87835528) is [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium.
What is the SMILES notation for [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium?
The canonical SMILES for [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium is C=CC[N+](CCO)(CCO)C(C(O)CO)N(C)C.
What is the InChIKey of [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium?
The InChIKey is FOTYKHXVDVBATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N2O4/c1-4-5-14(6-8-15,7-9-16)12(13(2)3)11(18)10-17/h4,11-12,15-18H,1,5-10H2,2-3H3/q+1.
What are the key properties of [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium?
[1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium has a molecular weight of 263.36 g/mol, XLogP of -1.79, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-2,3-dihydroxypropyl]-bis(2-hydroxyethyl)-prop-2-enylazanium is sourced from PubChem (CID 87835528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).