azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride

C44H87ClN2 — CID 174860139

IUPACazane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)c1ccccc1.Cl.N
InChIInChI=1S/C44H83N.ClH.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-45(43(3)44-39-35-34-36-40-44)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;;/h34-36,39-40,43H,4-33,37-38,41-42H2,1-3H3;1H;1H3
InChIKeyDDOFPUNBZSGOQO-UHFFFAOYSA-N
MW679.65 g/mol
LogP16.16
Rot. Bonds36

About azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride

azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride (PubChem CID 174860139) has the molecular formula C44H87ClN2 and a molecular weight of 679.65 g/mol. Its IUPAC name is azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride.

Molecular Properties

Compound Nameazane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride
PubChem CID174860139
Molecular FormulaC44H87ClN2
Molecular Weight679.65 g/mol
Exact Mass678.66
IUPAC Nameazane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)c1ccccc1.Cl.N
InChIInChI=1S/C44H83N.ClH.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-45(43(3)44-39-35-34-36-40-44)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;;/h34-36,39-40,43H,4-33,37-38,41-42H2,1-3H3;1H;1H3
InChIKeyDDOFPUNBZSGOQO-UHFFFAOYSA-N
XLogP16.16
TPSA38.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 516.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[pentyl(1-phenylethyl)amino]acetic acid
CID 70551743
4-[ethyl-[(1R)-1-phenylethyl]amino]butan-1-ol
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bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592
N,N-diethyl-1-phenyltridecan-1-amine;hydrochloride
CID 173104613
(1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol;hydrochloride
CID 169438778
N,N-dimethyl-1-phenylnonan-1-amine;hydrochloride
CID 173276058
N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine
CID 175488402
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
(1S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 70156546

Frequently Asked Questions

What is the IUPAC name of azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride?
The IUPAC name of azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride (CID 174860139) is azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride.
What is the SMILES notation for azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride?
The canonical SMILES for azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)c1ccccc1.Cl.N.
What is the InChIKey of azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride?
The InChIKey is DDOFPUNBZSGOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83N.ClH.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-45(43(3)44-39-35-34-36-40-44)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;;/h34-36,39-40,43H,4-33,37-38,41-42H2,1-3H3;1H;1H3.
What are the key properties of azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride?
azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride has a molecular weight of 679.65 g/mol, XLogP of 16.16, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride is sourced from PubChem (CID 174860139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).