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4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol

C14H31NO4 — CID 142448891

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol
SMILESCN(CCCO)C(CCCO)(CCCO)CCCO
InChIInChI=1S/C14H31NO4/c1-15(9-5-13-19)14(6-2-10-16,7-3-11-17)8-4-12-18/h16-19H,2-13H2,1H3
InChIKeyMTJSKJCOMXNOQL-UHFFFAOYSA-N
MW277.40 g/mol
LogP0.36
Rot. Bonds13

About 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol

4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol (PubChem CID 142448891) has the molecular formula C14H31NO4 and a molecular weight of 277.40 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol
PubChem CID142448891
Molecular FormulaC14H31NO4
Molecular Weight277.40 g/mol
Exact Mass277.23
IUPAC Name4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol
SMILESCN(CCCO)C(CCCO)(CCCO)CCCO
InChIInChI=1S/C14H31NO4/c1-15(9-5-13-19)14(6-2-10-16,7-3-11-17)8-4-12-18/h16-19H,2-13H2,1H3
InChIKeyMTJSKJCOMXNOQL-UHFFFAOYSA-N
XLogP0.36
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol?
The IUPAC name of 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol (CID 142448891) is 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol.
What is the SMILES notation for 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol?
The canonical SMILES for 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol is CN(CCCO)C(CCCO)(CCCO)CCCO.
What is the InChIKey of 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol?
The InChIKey is MTJSKJCOMXNOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4/c1-15(9-5-13-19)14(6-2-10-16,7-3-11-17)8-4-12-18/h16-19H,2-13H2,1H3.
What are the key properties of 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol?
4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol has a molecular weight of 277.40 g/mol, XLogP of 0.36, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-4-[3-hydroxypropyl(methyl)amino]heptane-1,7-diol is sourced from PubChem (CID 142448891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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