1,1-diaminoicosane-4,17-diol

C20H44N2O2 — CID 87384635

IUPAC1,1-diaminoicosane-4,17-diol
SMILESCCCC(O)CCCCCCCCCCCCC(O)CCC(N)N
InChIInChI=1S/C20H44N2O2/c1-2-13-18(23)14-11-9-7-5-3-4-6-8-10-12-15-19(24)16-17-20(21)22/h18-20,23-24H,2-17,21-22H2,1H3
InChIKeyMGIYJDFGAHPLQD-UHFFFAOYSA-N
MW344.58 g/mol
LogP4.21
Rot. Bonds18

About 1,1-diaminoicosane-4,17-diol

1,1-diaminoicosane-4,17-diol (PubChem CID 87384635) has the molecular formula C20H44N2O2 and a molecular weight of 344.58 g/mol. Its IUPAC name is 1,1-diaminoicosane-4,17-diol.

Molecular Properties

Compound Name1,1-diaminoicosane-4,17-diol
PubChem CID87384635
Molecular FormulaC20H44N2O2
Molecular Weight344.58 g/mol
Exact Mass344.34
IUPAC Name1,1-diaminoicosane-4,17-diol
SMILESCCCC(O)CCCCCCCCCCCCC(O)CCC(N)N
InChIInChI=1S/C20H44N2O2/c1-2-13-18(23)14-11-9-7-5-3-4-6-8-10-12-15-19(24)16-17-20(21)22/h18-20,23-24H,2-17,21-22H2,1H3
InChIKeyMGIYJDFGAHPLQD-UHFFFAOYSA-N
XLogP4.21
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octacosan-4-ol
CID 54117167
(4S)-nonadecan-4-ol
CID 89325355
octadecane-8,11-diol
CID 101412726
(4R,8R)-undecane-4,8-diol
CID 101372142
tetradecane-1,11-diol
CID 11390599
8-aminooctan-4-ol
CID 146035755
tetracosan-6-ol
CID 154265400
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
icosan-9-ol
CID 11983377
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851

Frequently Asked Questions

What is the IUPAC name of 1,1-diaminoicosane-4,17-diol?
The IUPAC name of 1,1-diaminoicosane-4,17-diol (CID 87384635) is 1,1-diaminoicosane-4,17-diol.
What is the SMILES notation for 1,1-diaminoicosane-4,17-diol?
The canonical SMILES for 1,1-diaminoicosane-4,17-diol is CCCC(O)CCCCCCCCCCCCC(O)CCC(N)N.
What is the InChIKey of 1,1-diaminoicosane-4,17-diol?
The InChIKey is MGIYJDFGAHPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N2O2/c1-2-13-18(23)14-11-9-7-5-3-4-6-8-10-12-15-19(24)16-17-20(21)22/h18-20,23-24H,2-17,21-22H2,1H3.
What are the key properties of 1,1-diaminoicosane-4,17-diol?
1,1-diaminoicosane-4,17-diol has a molecular weight of 344.58 g/mol, XLogP of 4.21, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminoicosane-4,17-diol is sourced from PubChem (CID 87384635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).