trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium

C23H48N3O3+ — CID 71591628

IUPACtrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C23H47N3O3/c1-8-9-10-11-12-13-14-15-17-20(25-22(28)29-23(2,3)4)21(27)24-18-16-19-26(5,6)7/h20H,8-19H2,1-7H3,(H-,24,25,27,28)/p+1
InChIKeyOLIUHYPPZBBONR-UHFFFAOYSA-O
MW414.66 g/mol
LogP4.62
Rot. Bonds15

About trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium

trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium (PubChem CID 71591628) has the molecular formula C23H48N3O3+ and a molecular weight of 414.66 g/mol. Its IUPAC name is trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium
PubChem CID71591628
Molecular FormulaC23H48N3O3+
Molecular Weight414.66 g/mol
Exact Mass414.37
IUPAC Nametrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C23H47N3O3/c1-8-9-10-11-12-13-14-15-17-20(25-22(28)29-23(2,3)4)21(27)24-18-16-19-26(5,6)7/h20H,8-19H2,1-7H3,(H-,24,25,27,28)/p+1
InChIKeyOLIUHYPPZBBONR-UHFFFAOYSA-O
XLogP4.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.66
LogP ≤ 54.62
H-Bond Donors ≤ 52
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 trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium?
The IUPAC name of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium (CID 71591628) is trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium is CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium?
The InChIKey is OLIUHYPPZBBONR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H47N3O3/c1-8-9-10-11-12-13-14-15-17-20(25-22(28)29-23(2,3)4)21(27)24-18-16-19-26(5,6)7/h20H,8-19H2,1-7H3,(H-,24,25,27,28)/p+1.
What are the key properties of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium?
trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium has a molecular weight of 414.66 g/mol, XLogP of 4.62, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]propyl]azanium is sourced from PubChem (CID 71591628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).