3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium

C19H40N3O3+ — CID 58271441

IUPAC3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium
SMILESCCC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCC(C)O
InChIInChI=1S/C19H39N3O3/c1-9-19(5,17(25)21-13-15(2)23)14-18(3,4)16(24)20-11-10-12-22(6,7)8/h15,23H,9-14H2,1-8H3,(H-,20,21,24,25)/p+1
InChIKeyUFZMPSJJJDYVKC-UHFFFAOYSA-O
MW358.55 g/mol
LogP1.53
Rot. Bonds11

About 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium

3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium (PubChem CID 58271441) has the molecular formula C19H40N3O3+ and a molecular weight of 358.55 g/mol. Its IUPAC name is 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium
PubChem CID58271441
Molecular FormulaC19H40N3O3+
Molecular Weight358.55 g/mol
Exact Mass358.31
IUPAC Name3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium
SMILESCCC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCC(C)O
InChIInChI=1S/C19H39N3O3/c1-9-19(5,17(25)21-13-15(2)23)14-18(3,4)16(24)20-11-10-12-22(6,7)8/h15,23H,9-14H2,1-8H3,(H-,20,21,24,25)/p+1
InChIKeyUFZMPSJJJDYVKC-UHFFFAOYSA-O
XLogP1.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium (CID 58271441) is 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium is CCC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCC(C)O.
What is the InChIKey of 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium?
The InChIKey is UFZMPSJJJDYVKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H39N3O3/c1-9-19(5,17(25)21-13-15(2)23)14-18(3,4)16(24)20-11-10-12-22(6,7)8/h15,23H,9-14H2,1-8H3,(H-,20,21,24,25)/p+1.
What are the key properties of 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium?
3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium has a molecular weight of 358.55 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 58271441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).