[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

C44H65N6O4+ — CID 101266003

IUPAC[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
SMILESCCCCCCC[C@H]1C[C@H]2CC[C@H]3C(C(=O)OCc4ccc(COC(=O)C5=C(C)NC6=[N+]7[C@H](CC[C@@H]57)C[C@H](CCCCCCC)N6)cc4)=C(C)NC(=N1)N23
InChIInChI=1S/C44H64N6O4/c1-5-7-9-11-13-15-33-25-35-21-23-37-39(29(3)45-43(47-33)49(35)37)41(51)53-27-31-17-19-32(20-18-31)28-54-42(52)40-30(4)46-44-48-34(16-14-12-10-8-6-2)26-36-22-24-38(40)50(36)44/h17-20,33-38H,5-16,21-28H2,1-4H3,(H2,45,46,47,48,51,52)/p+1/t33-,34-,35+,36+,37-,38-/m0/s1
InChIKeyQXBFYUFIPGJQEQ-MXAQTWTRSA-O
MW742.04 g/mol
LogP7.47
Rot. Bonds18

About [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

[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 (PubChem CID 101266003) has the molecular formula C44H65N6O4+ and a molecular weight of 742.04 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101266003
Molecular FormulaC44H65N6O4+
Molecular Weight742.04 g/mol
Exact Mass741.51
IUPAC Name[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
SMILESCCCCCCC[C@H]1C[C@H]2CC[C@H]3C(C(=O)OCc4ccc(COC(=O)C5=C(C)NC6=[N+]7[C@H](CC[C@@H]57)C[C@H](CCCCCCC)N6)cc4)=C(C)NC(=N1)N23
InChIInChI=1S/C44H64N6O4/c1-5-7-9-11-13-15-33-25-35-21-23-37-39(29(3)45-43(47-33)49(35)37)41(51)53-27-31-17-19-32(20-18-31)28-54-42(52)40-30(4)46-44-48-34(16-14-12-10-8-6-2)26-36-22-24-38(40)50(36)44/h17-20,33-38H,5-16,21-28H2,1-4H3,(H2,45,46,47,48,51,52)/p+1/t33-,34-,35+,36+,37-,38-/m0/s1
InChIKeyQXBFYUFIPGJQEQ-MXAQTWTRSA-O
XLogP7.47
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.04
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
CID 101265994
(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596059
4-(phenylmethoxycarbonylamino)butyl (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
CID 3012874
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
benzyl (4aR,7S)-1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate;trifluoromethanesulfonate
CID 10768770
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
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
benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98334986
benzyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2853499
[(2R)-7-[(1R,4S,6R,10S)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]heptan-2-yl] (1S,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4,8(12)-diene-5-carboxylate dichloride
CID 45266473

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCC[C@H]1C[C@H]2CC[C@H]3C(C(=O)OCc4ccc(COC(=O)C5=C(C)NC6=[N+]7[C@H](CC[C@@H]57)C[C@H](CCCCCCC)N6)cc4)=C(C)NC(=N1)N23.
What is the InChIKey of [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?
The InChIKey is QXBFYUFIPGJQEQ-MXAQTWTRSA-O. The full InChI is InChI=1S/C44H64N6O4/c1-5-7-9-11-13-15-33-25-35-21-23-37-39(29(3)45-43(47-33)49(35)37)41(51)53-27-31-17-19-32(20-18-31)28-54-42(52)40-30(4)46-44-48-34(16-14-12-10-8-6-2)26-36-22-24-38(40)50(36)44/h17-20,33-38H,5-16,21-28H2,1-4H3,(H2,45,46,47,48,51,52)/p+1/t33-,34-,35+,36+,37-,38-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 742.04 g/mol, XLogP of 7.47, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101266003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).