3-(oxidoamino)-3-tridecylpentane-1,5-diol

C18H38NO3- — CID 22561137

IUPAC3-(oxidoamino)-3-tridecylpentane-1,5-diol
SMILESCCCCCCCCCCCCCC(CCO)(CCO)N[O-]
InChIInChI=1S/C18H38NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(19-22,14-16-20)15-17-21/h19-21H,2-17H2,1H3/q-1
InChIKeyPKMAPSZFVMKDBF-UHFFFAOYSA-N
MW316.51 g/mol
LogP4.28
Rot. Bonds17

About 3-(oxidoamino)-3-tridecylpentane-1,5-diol

3-(oxidoamino)-3-tridecylpentane-1,5-diol (PubChem CID 22561137) has the molecular formula C18H38NO3- and a molecular weight of 316.51 g/mol. Its IUPAC name is 3-(oxidoamino)-3-tridecylpentane-1,5-diol.

Molecular Properties

Compound Name3-(oxidoamino)-3-tridecylpentane-1,5-diol
PubChem CID22561137
Molecular FormulaC18H38NO3-
Molecular Weight316.51 g/mol
Exact Mass316.29
IUPAC Name3-(oxidoamino)-3-tridecylpentane-1,5-diol
SMILESCCCCCCCCCCCCCC(CCO)(CCO)N[O-]
InChIInChI=1S/C18H38NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(19-22,14-16-20)15-17-21/h19-21H,2-17H2,1H3/q-1
InChIKeyPKMAPSZFVMKDBF-UHFFFAOYSA-N
XLogP4.28
TPSA75.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropylamino)-3-heptadecylpentane-1,5-diol;dihydrofluoride
CID 161266865
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521
3,3-dioctadecylpentane-1,5-diol
CID 59698466
2-dodecyl-2-(2-hydroxyethylamino)tetradecan-1-ol
CID 19798932
3-butyldecane-1,3-diol
CID 88924042
3-methyl-3-(methylamino)nonan-1-ol
CID 65235279
N-chloro-9-octylheptadecan-9-amine
CID 54006457
3,3-dimethyloctan-1-ol
CID 18704344
3-amino-3-octadecylpentane-1,5-diol;hydrochloride
CID 173050553
3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
CID 173408839
decane;propan-1-ol
CID 157421705
N-[1-hydroxy-2-(hydroxymethyl)octan-2-yl]acetamide
CID 90225692

Frequently Asked Questions

What is the IUPAC name of 3-(oxidoamino)-3-tridecylpentane-1,5-diol?
The IUPAC name of 3-(oxidoamino)-3-tridecylpentane-1,5-diol (CID 22561137) is 3-(oxidoamino)-3-tridecylpentane-1,5-diol.
What is the SMILES notation for 3-(oxidoamino)-3-tridecylpentane-1,5-diol?
The canonical SMILES for 3-(oxidoamino)-3-tridecylpentane-1,5-diol is CCCCCCCCCCCCCC(CCO)(CCO)N[O-].
What is the InChIKey of 3-(oxidoamino)-3-tridecylpentane-1,5-diol?
The InChIKey is PKMAPSZFVMKDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(19-22,14-16-20)15-17-21/h19-21H,2-17H2,1H3/q-1.
What are the key properties of 3-(oxidoamino)-3-tridecylpentane-1,5-diol?
3-(oxidoamino)-3-tridecylpentane-1,5-diol has a molecular weight of 316.51 g/mol, XLogP of 4.28, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxidoamino)-3-tridecylpentane-1,5-diol is sourced from PubChem (CID 22561137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).