(Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide

C20H42BrNO3 — CID 173363645

IUPAC(Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide
SMILESBr.CCCCCCCC/C=C\CCCCCCCCC(N)C(O)(O)O
InChIInChI=1S/C20H41NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22,23)24;/h9-10,19,22-24H,2-8,11-18,21H2,1H3;1H/b10-9-;
InChIKeyHAHQPGGLARWKAA-KVVVOXFISA-N
MW424.46 g/mol
LogP4.95
Rot. Bonds17

About (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide

(Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide (PubChem CID 173363645) has the molecular formula C20H42BrNO3 and a molecular weight of 424.46 g/mol. Its IUPAC name is (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide.

Molecular Properties

Compound Name(Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide
PubChem CID173363645
Molecular FormulaC20H42BrNO3
Molecular Weight424.46 g/mol
Exact Mass423.23
IUPAC Name(Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide
SMILESBr.CCCCCCCC/C=C\CCCCCCCCC(N)C(O)(O)O
InChIInChI=1S/C20H41NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22,23)24;/h9-10,19,22-24H,2-8,11-18,21H2,1H3;1H/b10-9-;
InChIKeyHAHQPGGLARWKAA-KVVVOXFISA-N
XLogP4.95
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminotetradecane-1,1,1-triol;hydrochloride
CID 173374049
2-aminoheptane-1,1,1-triol
CID 90384529
3-ethyldocos-13-ene-3,4-diamine
CID 54511499
heptatriaconta-6,28-dien-19-amine
CID 123539967
17-aminohexatriacont-27-ene-16,18-diol
CID 123784672
(Z)-octacos-19-ene-10,11-diol
CID 87651448
octacos-21-en-10-ol
CID 163011476
(Z)-3-aminoicos-11-enethioamide
CID 174793304
(Z)-2-aminooctadec-9-enamide
CID 56663673
2-amino-1,1,1-trihydroxyicos-11-en-3-one
CID 173363644
(Z)-henicos-12-en-2-ol
CID 141141779
icos-9-en-2-ol
CID 91416664

Frequently Asked Questions

What is the IUPAC name of (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide?
The IUPAC name of (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide (CID 173363645) is (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide.
What is the SMILES notation for (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide?
The canonical SMILES for (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide is Br.CCCCCCCC/C=C\CCCCCCCCC(N)C(O)(O)O.
What is the InChIKey of (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide?
The InChIKey is HAHQPGGLARWKAA-KVVVOXFISA-N. The full InChI is InChI=1S/C20H41NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22,23)24;/h9-10,19,22-24H,2-8,11-18,21H2,1H3;1H/b10-9-;.
What are the key properties of (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide?
(Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide has a molecular weight of 424.46 g/mol, XLogP of 4.95, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-aminoicos-11-ene-1,1,1-triol;hydrobromide is sourced from PubChem (CID 173363645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).