2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium

C12H25N2O3+ — CID 19989381

IUPAC2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NC(CC)[N+](C)(C)CC(O)CO
InChIInChI=1S/C12H24N2O3/c1-6-11(13-12(17)9(2)3)14(4,5)7-10(16)8-15/h10-11,15-16H,2,6-8H2,1,3-5H3/p+1
InChIKeyAORMMUVHLKSCMD-UHFFFAOYSA-O
MW245.34 g/mol
LogP-0.16
Rot. Bonds7

About 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium

2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 19989381) has the molecular formula C12H25N2O3+ and a molecular weight of 245.34 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID19989381
Molecular FormulaC12H25N2O3+
Molecular Weight245.34 g/mol
Exact Mass245.19
IUPAC Name2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NC(CC)[N+](C)(C)CC(O)CO
InChIInChI=1S/C12H24N2O3/c1-6-11(13-12(17)9(2)3)14(4,5)7-10(16)8-15/h10-11,15-16H,2,6-8H2,1,3-5H3/p+1
InChIKeyAORMMUVHLKSCMD-UHFFFAOYSA-O
XLogP-0.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium (CID 19989381) is 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NC(CC)[N+](C)(C)CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is AORMMUVHLKSCMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N2O3/c1-6-11(13-12(17)9(2)3)14(4,5)7-10(16)8-15/h10-11,15-16H,2,6-8H2,1,3-5H3/p+1.
What are the key properties of 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium?
2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 245.34 g/mol, XLogP of -0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 19989381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).