2-aminoethane-1,1-diol;nonadecane;hydrobromide

C21H48BrNO2 — CID 175242328

IUPAC2-aminoethane-1,1-diol;nonadecane;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCC.NCC(O)O
InChIInChI=1S/C19H40.C2H7NO2.BrH/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;3-1-2(4)5;/h3-19H2,1-2H3;2,4-5H,1,3H2;1H
InChIKeyODABINDTPPIDMK-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.49
Rot. Bonds17

About 2-aminoethane-1,1-diol;nonadecane;hydrobromide

2-aminoethane-1,1-diol;nonadecane;hydrobromide (PubChem CID 175242328) has the molecular formula C21H48BrNO2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-aminoethane-1,1-diol;nonadecane;hydrobromide.

Molecular Properties

Compound Name2-aminoethane-1,1-diol;nonadecane;hydrobromide
PubChem CID175242328
Molecular FormulaC21H48BrNO2
Molecular Weight426.52 g/mol
Exact Mass425.29
IUPAC Name2-aminoethane-1,1-diol;nonadecane;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCC.NCC(O)O
InChIInChI=1S/C19H40.C2H7NO2.BrH/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;3-1-2(4)5;/h3-19H2,1-2H3;2,4-5H,1,3H2;1H
InChIKeyODABINDTPPIDMK-UHFFFAOYSA-N
XLogP6.49
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hexadecane;methanamine;hydrobromide
CID 175276433
methanamine;tris(octane)
CID 173014836
decane;methanamine
CID 159574300
methanamine;octane
CID 174301406
methanamine;nonane
CID 155694820
1-aminohenicosan-2-ol
CID 88605177
(2R)-1-aminooctan-2-ol
CID 13476237
dodecan-1-amine;bis(propan-2-ol)
CID 19742183
octane;propan-2-ol
CID 160746796
undecane;dihydrobromide
CID 172838591
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558

Frequently Asked Questions

What is the IUPAC name of 2-aminoethane-1,1-diol;nonadecane;hydrobromide?
The IUPAC name of 2-aminoethane-1,1-diol;nonadecane;hydrobromide (CID 175242328) is 2-aminoethane-1,1-diol;nonadecane;hydrobromide.
What is the SMILES notation for 2-aminoethane-1,1-diol;nonadecane;hydrobromide?
The canonical SMILES for 2-aminoethane-1,1-diol;nonadecane;hydrobromide is Br.CCCCCCCCCCCCCCCCCCC.NCC(O)O.
What is the InChIKey of 2-aminoethane-1,1-diol;nonadecane;hydrobromide?
The InChIKey is ODABINDTPPIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40.C2H7NO2.BrH/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;3-1-2(4)5;/h3-19H2,1-2H3;2,4-5H,1,3H2;1H.
What are the key properties of 2-aminoethane-1,1-diol;nonadecane;hydrobromide?
2-aminoethane-1,1-diol;nonadecane;hydrobromide has a molecular weight of 426.52 g/mol, XLogP of 6.49, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethane-1,1-diol;nonadecane;hydrobromide is sourced from PubChem (CID 175242328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).