pentacosan-1-amine;3-(pentacosylamino)propan-1-ol

C53H112N2O — CID 155339382

IUPACpentacosan-1-amine;3-(pentacosylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCCCCCCCCCCNCCCO
InChIInChI=1S/C28H59NO.C25H53N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-27-25-28-30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h29-30H,2-28H2,1H3;2-26H2,1H3
InChIKeyXSAWYLJTZNOWJY-UHFFFAOYSA-N
MW793.49 g/mol
LogP17.89
Rot. Bonds50

About pentacosan-1-amine;3-(pentacosylamino)propan-1-ol

pentacosan-1-amine;3-(pentacosylamino)propan-1-ol (PubChem CID 155339382) has the molecular formula C53H112N2O and a molecular weight of 793.49 g/mol. Its IUPAC name is pentacosan-1-amine;3-(pentacosylamino)propan-1-ol.

Molecular Properties

Compound Namepentacosan-1-amine;3-(pentacosylamino)propan-1-ol
PubChem CID155339382
Molecular FormulaC53H112N2O
Molecular Weight793.49 g/mol
Exact Mass792.88
IUPAC Namepentacosan-1-amine;3-(pentacosylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCCCCCCCCCCNCCCO
InChIInChI=1S/C28H59NO.C25H53N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-27-25-28-30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h29-30H,2-28H2,1H3;2-26H2,1H3
InChIKeyXSAWYLJTZNOWJY-UHFFFAOYSA-N
XLogP17.89
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.49
LogP ≤ 517.89
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

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hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859
3-(4-aminobutylamino)propan-1-ol;nonanoic acid
CID 173173986
8-(undecylamino)octan-1-ol
CID 139305047
N'-butyloctadecane-1,18-diamine
CID 19427141
ethane;N'-pentylbutane-1,4-diamine
CID 171066485
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769
4-(octylamino)butan-1-ol;hydrochloride
CID 71413305

Frequently Asked Questions

What is the IUPAC name of pentacosan-1-amine;3-(pentacosylamino)propan-1-ol?
The IUPAC name of pentacosan-1-amine;3-(pentacosylamino)propan-1-ol (CID 155339382) is pentacosan-1-amine;3-(pentacosylamino)propan-1-ol.
What is the SMILES notation for pentacosan-1-amine;3-(pentacosylamino)propan-1-ol?
The canonical SMILES for pentacosan-1-amine;3-(pentacosylamino)propan-1-ol is CCCCCCCCCCCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCCCCCCCCCCNCCCO.
What is the InChIKey of pentacosan-1-amine;3-(pentacosylamino)propan-1-ol?
The InChIKey is XSAWYLJTZNOWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO.C25H53N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-27-25-28-30;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h29-30H,2-28H2,1H3;2-26H2,1H3.
What are the key properties of pentacosan-1-amine;3-(pentacosylamino)propan-1-ol?
pentacosan-1-amine;3-(pentacosylamino)propan-1-ol has a molecular weight of 793.49 g/mol, XLogP of 17.89, 50 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosan-1-amine;3-(pentacosylamino)propan-1-ol is sourced from PubChem (CID 155339382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).