methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate

C19H32N3O2+ — CID 100960888

IUPACmethyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
SMILESCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C(C(=O)OC)=C(C)NC(=N1)[NH+]23
InChIInChI=1S/C19H31N3O2/c1-4-5-6-7-8-9-14-12-15-10-11-16-17(18(23)24-3)13(2)20-19(21-14)22(15)16/h14-16H,4-12H2,1-3H3,(H,20,21)/p+1/t14-,15+,16-/m1/s1
InChIKeyOTAWGCGJWAKOIF-OWCLPIDISA-O
MW334.48 g/mol
LogP1.94
Rot. Bonds7

About methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate

methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate (PubChem CID 100960888) has the molecular formula C19H32N3O2+ and a molecular weight of 334.48 g/mol. Its IUPAC name is methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
PubChem CID100960888
Molecular FormulaC19H32N3O2+
Molecular Weight334.48 g/mol
Exact Mass334.25
IUPAC Namemethyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
SMILESCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C(C(=O)OC)=C(C)NC(=N1)[NH+]23
InChIInChI=1S/C19H31N3O2/c1-4-5-6-7-8-9-14-12-15-10-11-16-17(18(23)24-3)13(2)20-19(21-14)22(15)16/h14-16H,4-12H2,1-3H3,(H,20,21)/p+1/t14-,15+,16-/m1/s1
InChIKeyOTAWGCGJWAKOIF-OWCLPIDISA-O
XLogP1.94
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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methyl (2S,5R)-2-methoxy-7-methyl-5-octadecyl-2-oxo-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate
CID 71462636
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
CID 11075996
ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102498027
ethyl (4R)-4-heptyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92905967
ethyl (4R)-6-methyl-2-oxo-4-undecyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98131682
methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate
CID 10781216
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
[4-[[(1R,4S,10S)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxymethyl]phenyl]methyl (1R,4S,10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
CID 101266003
methyl 4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89362086
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate?
The IUPAC name of methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate (CID 100960888) is methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate.
What is the SMILES notation for methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate?
The canonical SMILES for methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate is CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C(C(=O)OC)=C(C)NC(=N1)[NH+]23.
What is the InChIKey of methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate?
The InChIKey is OTAWGCGJWAKOIF-OWCLPIDISA-O. The full InChI is InChI=1S/C19H31N3O2/c1-4-5-6-7-8-9-14-12-15-10-11-16-17(18(23)24-3)13(2)20-19(21-14)22(15)16/h14-16H,4-12H2,1-3H3,(H,20,21)/p+1/t14-,15+,16-/m1/s1.
What are the key properties of methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate?
methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate has a molecular weight of 334.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate is sourced from PubChem (CID 100960888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).