3-amino-3-hexadecylpentane-1,5-diol;hydrochloride

C21H46ClNO2 — CID 173408839

IUPAC3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCC(N)(CCO)CCO.Cl
InChIInChI=1S/C21H45NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(22,17-19-23)18-20-24;/h23-24H,2-20,22H2,1H3;1H
InChIKeyYWFQKFDBMORPTJ-UHFFFAOYSA-N
MW380.06 g/mol
LogP5.74
Rot. Bonds19

About 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride

3-amino-3-hexadecylpentane-1,5-diol;hydrochloride (PubChem CID 173408839) has the molecular formula C21H46ClNO2 and a molecular weight of 380.06 g/mol. Its IUPAC name is 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride.

Molecular Properties

Compound Name3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
PubChem CID173408839
Molecular FormulaC21H46ClNO2
Molecular Weight380.06 g/mol
Exact Mass379.32
IUPAC Name3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCC(N)(CCO)CCO.Cl
InChIInChI=1S/C21H45NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(22,17-19-23)18-20-24;/h23-24H,2-20,22H2,1H3;1H
InChIKeyYWFQKFDBMORPTJ-UHFFFAOYSA-N
XLogP5.74
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.06
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-octadecylpentane-1,5-diol;hydrochloride
CID 173050553
12-undecyltetracosan-12-amine;hydrochloride
CID 173403860
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol
CID 88667452
11-decylhenicosan-11-amine
CID 19847882
12-undecyltricosan-12-amine;hydrate
CID 173445536
5-butylhexadecan-5-amine
CID 22244897
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185
2-amino-2-octadecylpropane-1,3-diol
CID 10712432
2-amino-2-pentadecylpropane-1,3-diol
CID 10266875

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride?
The IUPAC name of 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride (CID 173408839) is 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride.
What is the SMILES notation for 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride?
The canonical SMILES for 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride is CCCCCCCCCCCCCCCCC(N)(CCO)CCO.Cl.
What is the InChIKey of 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride?
The InChIKey is YWFQKFDBMORPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(22,17-19-23)18-20-24;/h23-24H,2-20,22H2,1H3;1H.
What are the key properties of 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride?
3-amino-3-hexadecylpentane-1,5-diol;hydrochloride has a molecular weight of 380.06 g/mol, XLogP of 5.74, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hexadecylpentane-1,5-diol;hydrochloride is sourced from PubChem (CID 173408839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).