[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate

C29H39N2O6+ — CID 159348229

IUPAC[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate
SMILESCOc1cc(CCC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OC[n+]1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C29H39N2O6/c1-22(2)11-8-6-7-9-13-25(32)16-14-23-15-17-26(27(19-23)35-5)37-29(34)36-21-31-18-10-12-24(20-31)28(33)30(3)4/h8,10-12,15,17-20,22H,6-7,9,13-14,16,21H2,1-5H3/q+1/b11-8+
InChIKeyLGZNUJONMJZDLE-DHZHZOJOSA-N
MW511.64 g/mol
LogP5.13
Rot. Bonds14

About [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate

[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate (PubChem CID 159348229) has the molecular formula C29H39N2O6+ and a molecular weight of 511.64 g/mol. Its IUPAC name is [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate.

Molecular Properties

Compound Name[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate
PubChem CID159348229
Molecular FormulaC29H39N2O6+
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Name[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate
SMILESCOc1cc(CCC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OC[n+]1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C29H39N2O6/c1-22(2)11-8-6-7-9-13-25(32)16-14-23-15-17-26(27(19-23)35-5)37-29(34)36-21-31-18-10-12-24(20-31)28(33)30(3)4/h8,10-12,15,17-20,22H,6-7,9,13-14,16,21H2,1-5H3/q+1/b11-8+
InChIKeyLGZNUJONMJZDLE-DHZHZOJOSA-N
XLogP5.13
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one
CID 58559668
(4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate
CID 67151073
(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)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate
CID 76694614
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
(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

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate?
The IUPAC name of [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate (CID 159348229) is [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate.
What is the SMILES notation for [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate?
The canonical SMILES for [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate is COc1cc(CCC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OC[n+]1cccc(C(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate?
The InChIKey is LGZNUJONMJZDLE-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H39N2O6/c1-22(2)11-8-6-7-9-13-25(32)16-14-23-15-17-26(27(19-23)35-5)37-29(34)36-21-31-18-10-12-24(20-31)28(33)30(3)4/h8,10-12,15,17-20,22H,6-7,9,13-14,16,21H2,1-5H3/q+1/b11-8+.
What are the key properties of [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate?
[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate has a molecular weight of 511.64 g/mol, XLogP of 5.13, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate is sourced from PubChem (CID 159348229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).