[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium

C26H41N2O7+ — CID 130381086

IUPAC[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OCOC(=O)CC[N+](C)(C)C
InChIInChI=1S/C26H40N2O7/c1-20(2)11-9-7-8-10-12-24(29)27-18-21-13-14-22(23(17-21)32-6)35-26(31)34-19-33-25(30)15-16-28(3,4)5/h9,11,13-14,17,20H,7-8,10,12,15-16,18-19H2,1-6H3/p+1/b11-9+
InChIKeyISUFDXRAYIWDOY-PKNBQFBNSA-O
MW493.62 g/mol
LogP4.20
Rot. Bonds15

About [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium

[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium (PubChem CID 130381086) has the molecular formula C26H41N2O7+ and a molecular weight of 493.62 g/mol. Its IUPAC name is [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
PubChem CID130381086
Molecular FormulaC26H41N2O7+
Molecular Weight493.62 g/mol
Exact Mass493.29
IUPAC Name[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OCOC(=O)CC[N+](C)(C)C
InChIInChI=1S/C26H40N2O7/c1-20(2)11-9-7-8-10-12-24(29)27-18-21-13-14-22(23(17-21)32-6)35-26(31)34-19-33-25(30)15-16-28(3,4)5/h9,11,13-14,17,20H,7-8,10,12,15-16,18-19H2,1-6H3/p+1/b11-9+
InChIKeyISUFDXRAYIWDOY-PKNBQFBNSA-O
XLogP4.20
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium with MolForge

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 88979114
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
CID 176628741
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium?
The IUPAC name of [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium (CID 130381086) is [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium.
What is the SMILES notation for [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium?
The canonical SMILES for [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OCOC(=O)CC[N+](C)(C)C.
What is the InChIKey of [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium?
The InChIKey is ISUFDXRAYIWDOY-PKNBQFBNSA-O. The full InChI is InChI=1S/C26H40N2O7/c1-20(2)11-9-7-8-10-12-24(29)27-18-21-13-14-22(23(17-21)32-6)35-26(31)34-19-33-25(30)15-16-28(3,4)5/h9,11,13-14,17,20H,7-8,10,12,15-16,18-19H2,1-6H3/p+1/b11-9+.
What are the key properties of [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium?
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium has a molecular weight of 493.62 g/mol, XLogP of 4.20, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium is sourced from PubChem (CID 130381086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).