[2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium

C19H41N2O4+ — CID 89209628

IUPAC[2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium
SMILESCCC(=O)NC(C)(C)CCOC(C)(C)CCOCC(O)C[N+](C)(C)C
InChIInChI=1S/C19H40N2O4/c1-9-17(23)20-18(2,3)10-13-25-19(4,5)11-12-24-15-16(22)14-21(6,7)8/h16,22H,9-15H2,1-8H3/p+1
InChIKeyVFZVSYPOVBKALQ-UHFFFAOYSA-O
MW361.55 g/mol
LogP1.95
Rot. Bonds13

About [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium

[2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium (PubChem CID 89209628) has the molecular formula C19H41N2O4+ and a molecular weight of 361.55 g/mol. Its IUPAC name is [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium
PubChem CID89209628
Molecular FormulaC19H41N2O4+
Molecular Weight361.55 g/mol
Exact Mass361.31
IUPAC Name[2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium
SMILESCCC(=O)NC(C)(C)CCOC(C)(C)CCOCC(O)C[N+](C)(C)C
InChIInChI=1S/C19H40N2O4/c1-9-17(23)20-18(2,3)10-13-25-19(4,5)11-12-24-15-16(22)14-21(6,7)8/h16,22H,9-15H2,1-8H3/p+1
InChIKeyVFZVSYPOVBKALQ-UHFFFAOYSA-O
XLogP1.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-butoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-2-(3-butoxy-3-methylbutoxy)acetamide
CID 143784438
tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
CID 170128014
methyl N-[2-methyl-4-(2-methyl-5-oxopentan-2-yl)oxybutan-2-yl]carbamate
CID 166658175
N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]acetamide;propane
CID 144742441
N-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]acetamide
CID 88555245
N-[4-(2,5-dimethylnonan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 146359275
N-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]acetamide
CID 144960921
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one
CID 91614471
5-[3-[(2-aminooxyacetyl)amino]-3-methylbutoxy]-5-methylhexanoic acid
CID 90800865
N-[4-(4-iodo-2,4-dimethylpentan-2-yl)oxy-2-methylbutan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 170276011
3-[3-(3-formamido-3-methylbutoxy)-3-methylbutoxy]-N-methylpropanamide
CID 167281122

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium?
The IUPAC name of [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium (CID 89209628) is [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium.
What is the SMILES notation for [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium?
The canonical SMILES for [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium is CCC(=O)NC(C)(C)CCOC(C)(C)CCOCC(O)C[N+](C)(C)C.
What is the InChIKey of [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium?
The InChIKey is VFZVSYPOVBKALQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H40N2O4/c1-9-17(23)20-18(2,3)10-13-25-19(4,5)11-12-24-15-16(22)14-21(6,7)8/h16,22H,9-15H2,1-8H3/p+1.
What are the key properties of [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium?
[2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium has a molecular weight of 361.55 g/mol, XLogP of 1.95, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium is sourced from PubChem (CID 89209628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).