2-(heptadecylamino)ethane-1,1-diol;hydrobromide

C19H42BrNO2 — CID 175162321

IUPAC2-(heptadecylamino)ethane-1,1-diol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCNCC(O)O
InChIInChI=1S/C19H41NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(21)22;/h19-22H,2-18H2,1H3;1H
InChIKeyOQHNOLDHFDDAPU-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.34
Rot. Bonds18

About 2-(heptadecylamino)ethane-1,1-diol;hydrobromide

2-(heptadecylamino)ethane-1,1-diol;hydrobromide (PubChem CID 175162321) has the molecular formula C19H42BrNO2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(heptadecylamino)ethane-1,1-diol;hydrobromide.

Molecular Properties

Compound Name2-(heptadecylamino)ethane-1,1-diol;hydrobromide
PubChem CID175162321
Molecular FormulaC19H42BrNO2
Molecular Weight396.45 g/mol
Exact Mass395.24
IUPAC Name2-(heptadecylamino)ethane-1,1-diol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCNCC(O)O
InChIInChI=1S/C19H41NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(21)22;/h19-22H,2-18H2,1H3;1H
InChIKeyOQHNOLDHFDDAPU-UHFFFAOYSA-N
XLogP5.34
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.34
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

2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
CID 134360654
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 78225533
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373
ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol
CID 175316321
1-(octadecylamino)butan-2-ol
CID 174541083
1-(pentylamino)propan-2-ol
CID 3016247
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787

Frequently Asked Questions

What is the IUPAC name of 2-(heptadecylamino)ethane-1,1-diol;hydrobromide?
The IUPAC name of 2-(heptadecylamino)ethane-1,1-diol;hydrobromide (CID 175162321) is 2-(heptadecylamino)ethane-1,1-diol;hydrobromide.
What is the SMILES notation for 2-(heptadecylamino)ethane-1,1-diol;hydrobromide?
The canonical SMILES for 2-(heptadecylamino)ethane-1,1-diol;hydrobromide is Br.CCCCCCCCCCCCCCCCCNCC(O)O.
What is the InChIKey of 2-(heptadecylamino)ethane-1,1-diol;hydrobromide?
The InChIKey is OQHNOLDHFDDAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(21)22;/h19-22H,2-18H2,1H3;1H.
What are the key properties of 2-(heptadecylamino)ethane-1,1-diol;hydrobromide?
2-(heptadecylamino)ethane-1,1-diol;hydrobromide has a molecular weight of 396.45 g/mol, XLogP of 5.34, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptadecylamino)ethane-1,1-diol;hydrobromide is sourced from PubChem (CID 175162321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).