2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride

C24H46Cl2N2O2 — CID 68816038

IUPAC2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride
SMILESCCCCCCCCCCCCCCCC(O)C(CO)Nc1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C24H44N2O2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)23(20-27)26-22-18-16-21(25)17-19-22;;/h16-19,23-24,26-28H,2-15,20,25H2,1H3;2*1H
InChIKeyDFAFSOOHOPMQFG-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.73
Rot. Bonds18

About 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride

2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride (PubChem CID 68816038) has the molecular formula C24H46Cl2N2O2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride
PubChem CID68816038
Molecular FormulaC24H46Cl2N2O2
Molecular Weight465.55 g/mol
Exact Mass464.29
IUPAC Name2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride
SMILESCCCCCCCCCCCCCCCC(O)C(CO)Nc1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C24H44N2O2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)23(20-27)26-22-18-16-21(25)17-19-22;;/h16-19,23-24,26-28H,2-15,20,25H2,1H3;2*1H
InChIKeyDFAFSOOHOPMQFG-UHFFFAOYSA-N
XLogP6.73
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid
CID 98129974
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
N-(1,3-dihydroxypentadecan-2-yl)acetamide
CID 54071291
(2S)-2-anilinooctan-1-ol
CID 135056963
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]acetamide
CID 21309749
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
(2R,3R)-undecane-1,2,3-triol
CID 15641124
benzene-1,4-diamine;pentan-1-ol
CID 174707201
(2S,3S)-decane-1,2,3-triol
CID 12619492

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride?
The IUPAC name of 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride (CID 68816038) is 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride.
What is the SMILES notation for 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride?
The canonical SMILES for 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride is CCCCCCCCCCCCCCCC(O)C(CO)Nc1ccc(N)cc1.Cl.Cl.
What is the InChIKey of 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride?
The InChIKey is DFAFSOOHOPMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)23(20-27)26-22-18-16-21(25)17-19-22;;/h16-19,23-24,26-28H,2-15,20,25H2,1H3;2*1H.
What are the key properties of 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride?
2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride has a molecular weight of 465.55 g/mol, XLogP of 6.73, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride is sourced from PubChem (CID 68816038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).