3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride

C29H52ClNO2 — CID 170843383

IUPAC3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride
SMILESCl.OCCC(CCO)CCCCCCC/C=C\CCCCCCCCNCc1ccccc1
InChIInChI=1S/C29H51NO2.ClH/c31-25-22-28(23-26-32)19-15-12-10-8-6-4-2-1-3-5-7-9-11-13-18-24-30-27-29-20-16-14-17-21-29;/h1-2,14,16-17,20-21,28,30-32H,3-13,15,18-19,22-27H2;1H/b2-1-;
InChIKeyAQXOGKZOULUCAD-ODZAUARKSA-N
MW482.19 g/mol
LogP7.60
Rot. Bonds23

About 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride

3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride (PubChem CID 170843383) has the molecular formula C29H52ClNO2 and a molecular weight of 482.19 g/mol. Its IUPAC name is 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride.

Molecular Properties

Compound Name3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride
PubChem CID170843383
Molecular FormulaC29H52ClNO2
Molecular Weight482.19 g/mol
Exact Mass481.37
IUPAC Name3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride
SMILESCl.OCCC(CCO)CCCCCCC/C=C\CCCCCCCCNCc1ccccc1
InChIInChI=1S/C29H51NO2.ClH/c31-25-22-28(23-26-32)19-15-12-10-8-6-4-2-1-3-5-7-9-11-13-18-24-30-27-29-20-16-14-17-21-29;/h1-2,14,16-17,20-21,28,30-32H,3-13,15,18-19,22-27H2;1H/b2-1-;
InChIKeyAQXOGKZOULUCAD-ODZAUARKSA-N
XLogP7.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.19
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride?
The IUPAC name of 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride (CID 170843383) is 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride.
What is the SMILES notation for 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride?
The canonical SMILES for 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride is Cl.OCCC(CCO)CCCCCCC/C=C\CCCCCCCCNCc1ccccc1.
What is the InChIKey of 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride?
The InChIKey is AQXOGKZOULUCAD-ODZAUARKSA-N. The full InChI is InChI=1S/C29H51NO2.ClH/c31-25-22-28(23-26-32)19-15-12-10-8-6-4-2-1-3-5-7-9-11-13-18-24-30-27-29-20-16-14-17-21-29;/h1-2,14,16-17,20-21,28,30-32H,3-13,15,18-19,22-27H2;1H/b2-1-;.
What are the key properties of 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride?
3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride has a molecular weight of 482.19 g/mol, XLogP of 7.60, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride is sourced from PubChem (CID 170843383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).