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

C26H46N3O4+ — CID 52947307

IUPACtrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium
SMILESCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C26H45N3O4/c1-8-9-10-14-18-23(27-25(31)33-26(2,3)4)24(30)28(19-15-20-29(5,6)7)32-21-22-16-12-11-13-17-22/h11-13,16-17,23H,8-10,14-15,18-21H2,1-7H3/p+1
InChIKeyBGYGTFLXULVZBZ-UHFFFAOYSA-O
MW464.67 g/mol
LogP4.91
Rot. Bonds14

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

trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium (PubChem CID 52947307) has the molecular formula C26H46N3O4+ and a molecular weight of 464.67 g/mol. Its IUPAC name is trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium
PubChem CID52947307
Molecular FormulaC26H46N3O4+
Molecular Weight464.67 g/mol
Exact Mass464.35
IUPAC Nametrimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium
SMILESCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C26H45N3O4/c1-8-9-10-14-18-23(27-25(31)33-26(2,3)4)24(30)28(19-15-20-29(5,6)7)32-21-22-16-12-11-13-17-22/h11-13,16-17,23H,8-10,14-15,18-21H2,1-7H3/p+1
InChIKeyBGYGTFLXULVZBZ-UHFFFAOYSA-O
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium
CID 91933613
2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
CID 118705559
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium?
The IUPAC name of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium (CID 52947307) is trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium is CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium?
The InChIKey is BGYGTFLXULVZBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H45N3O4/c1-8-9-10-14-18-23(27-25(31)33-26(2,3)4)24(30)28(19-15-20-29(5,6)7)32-21-22-16-12-11-13-17-22/h11-13,16-17,23H,8-10,14-15,18-21H2,1-7H3/p+1.
What are the key properties of trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium?
trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium has a molecular weight of 464.67 g/mol, XLogP of 4.91, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium is sourced from PubChem (CID 52947307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).