henicosane-8,14-diamine;dihydrochloride

C21H48Cl2N2 — CID 170909168

IUPAChenicosane-8,14-diamine;dihydrochloride
SMILESCCCCCCCC(N)CCCCCC(N)CCCCCCC.Cl.Cl
InChIInChI=1S/C21H46N2.2ClH/c1-3-5-7-9-12-16-20(22)18-14-11-15-19-21(23)17-13-10-8-6-4-2;;/h20-21H,3-19,22-23H2,1-2H3;2*1H
InChIKeyOPABVPBKNDKQKU-UHFFFAOYSA-N
MW399.54 g/mol
LogP7.16
Rot. Bonds18

About henicosane-8,14-diamine;dihydrochloride

henicosane-8,14-diamine;dihydrochloride (PubChem CID 170909168) has the molecular formula C21H48Cl2N2 and a molecular weight of 399.54 g/mol. Its IUPAC name is henicosane-8,14-diamine;dihydrochloride.

Molecular Properties

Compound Namehenicosane-8,14-diamine;dihydrochloride
PubChem CID170909168
Molecular FormulaC21H48Cl2N2
Molecular Weight399.54 g/mol
Exact Mass398.32
IUPAC Namehenicosane-8,14-diamine;dihydrochloride
SMILESCCCCCCCC(N)CCCCCC(N)CCCCCCC.Cl.Cl
InChIInChI=1S/C21H46N2.2ClH/c1-3-5-7-9-12-16-20(22)18-14-11-15-19-21(23)17-13-10-8-6-4-2;;/h20-21H,3-19,22-23H2,1-2H3;2*1H
InChIKeyOPABVPBKNDKQKU-UHFFFAOYSA-N
XLogP7.16
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadecan-9-amine;hydrochloride
CID 19002510
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
decan-4-amine;hydrochloride
CID 87728109
nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342
(4R)-tridecan-4-amine
CID 150614684
icosane-5,10,16-triamine
CID 88870264
tritriactan-3-amine;hydrochloride
CID 173389490
3-aminononan-1-ol;hydrochloride
CID 55255753
nonadecane-1,13-diamine
CID 102135569
octadecane-1,5-diamine
CID 154229011

Frequently Asked Questions

What is the IUPAC name of henicosane-8,14-diamine;dihydrochloride?
The IUPAC name of henicosane-8,14-diamine;dihydrochloride (CID 170909168) is henicosane-8,14-diamine;dihydrochloride.
What is the SMILES notation for henicosane-8,14-diamine;dihydrochloride?
The canonical SMILES for henicosane-8,14-diamine;dihydrochloride is CCCCCCCC(N)CCCCCC(N)CCCCCCC.Cl.Cl.
What is the InChIKey of henicosane-8,14-diamine;dihydrochloride?
The InChIKey is OPABVPBKNDKQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2.2ClH/c1-3-5-7-9-12-16-20(22)18-14-11-15-19-21(23)17-13-10-8-6-4-2;;/h20-21H,3-19,22-23H2,1-2H3;2*1H.
What are the key properties of henicosane-8,14-diamine;dihydrochloride?
henicosane-8,14-diamine;dihydrochloride has a molecular weight of 399.54 g/mol, XLogP of 7.16, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosane-8,14-diamine;dihydrochloride is sourced from PubChem (CID 170909168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).