carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol

C13H29N3O2 — CID 161103258

IUPACcarbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol
SMILESCN(C)CC(O)CN1CC[N+]2(CC1)CC(O)C2.[CH3-]
InChIInChI=1S/C12H26N3O2.CH3/c1-13(2)7-11(16)8-14-3-5-15(6-4-14)9-12(17)10-15;/h11-12,16-17H,3-10H2,1-2H3;1H3/q+1;-1
InChIKeyUISDLRNMZQXOHB-UHFFFAOYSA-N
MW259.39 g/mol
LogP-1.13
Rot. Bonds4

About carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol

carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol (PubChem CID 161103258) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol.

Molecular Properties

Compound Namecarbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol
PubChem CID161103258
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Namecarbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol
SMILESCN(C)CC(O)CN1CC[N+]2(CC1)CC(O)C2.[CH3-]
InChIInChI=1S/C12H26N3O2.CH3/c1-13(2)7-11(16)8-14-3-5-15(6-4-14)9-12(17)10-15;/h11-12,16-17H,3-10H2,1-2H3;1H3/q+1;-1
InChIKeyUISDLRNMZQXOHB-UHFFFAOYSA-N
XLogP-1.13
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol
CID 118283225
1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol
CID 166075862
1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192
1-(dimethylamino)-3-(1-piperidin-1-ylpropan-2-ylamino)propan-2-ol
CID 54960254
(2S)-1-amino-3-[[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-methylamino]propan-2-ol
CID 2260106
1-[cyclopentyl(methyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 110882289
1-[methyl(2-methylprop-2-enyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 71859849
(2R)-1-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]butan-2-ol
CID 75380936
2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile
CID 111106256
1-[cyclobutylmethyl(methyl)amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111116685
1-bromo-3-[4-(dimethylamino)piperidin-1-yl]propan-2-ol
CID 112561270
1-[methyl(propyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 110909710

Frequently Asked Questions

What is the IUPAC name of carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol?
The IUPAC name of carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol (CID 161103258) is carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol.
What is the SMILES notation for carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol?
The canonical SMILES for carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol is CN(C)CC(O)CN1CC[N+]2(CC1)CC(O)C2.[CH3-].
What is the InChIKey of carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol?
The InChIKey is UISDLRNMZQXOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N3O2.CH3/c1-13(2)7-11(16)8-14-3-5-15(6-4-14)9-12(17)10-15;/h11-12,16-17H,3-10H2,1-2H3;1H3/q+1;-1.
What are the key properties of carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol?
carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol has a molecular weight of 259.39 g/mol, XLogP of -1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;7-[3-(dimethylamino)-2-hydroxypropyl]-7-aza-4-azoniaspiro[3.5]nonan-2-ol is sourced from PubChem (CID 161103258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).