6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one

C21H15N2O+ — CID 127040251

IUPAC6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
SMILESO=c1ccc2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n13
InChIInChI=1S/C21H15N2O/c24-20-11-10-19-21-17(16-8-4-5-9-18(16)23(20)21)12-13-22(19)14-15-6-2-1-3-7-15/h1-13H,14H2/q+1
InChIKeyCNVPFNHFWBEULF-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.38
Rot. Bonds2

About 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one

6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one (PubChem CID 127040251) has the molecular formula C21H15N2O+ and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one.

Molecular Properties

Compound Name6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
PubChem CID127040251
Molecular FormulaC21H15N2O+
Molecular Weight311.36 g/mol
Exact Mass311.12
IUPAC Name6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
SMILESO=c1ccc2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n13
InChIInChI=1S/C21H15N2O/c24-20-11-10-19-21-17(16-8-4-5-9-18(16)23(20)21)12-13-22(19)14-15-6-2-1-3-7-15/h1-13H,14H2/q+1
InChIKeyCNVPFNHFWBEULF-UHFFFAOYSA-N
XLogP3.38
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
CID 127041924
6-butyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one iodide
CID 11682848
2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739928
2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739930
1-benzylquinolin-1-ium-4-amine
CID 100926181
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),8,10,12,14-hexaene-2,7-dione
CID 14082276
methyl 1-benzylquinolin-1-ium-4-carboxylate
CID 134821073
6-ethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,5,7,11,13,15-heptaen-9-one
CID 23336495
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine
CID 11228088
2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
CID 11222161

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one?
The IUPAC name of 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one (CID 127040251) is 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one.
What is the SMILES notation for 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one?
The canonical SMILES for 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one is O=c1ccc2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n13.
What is the InChIKey of 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one?
The InChIKey is CNVPFNHFWBEULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2O/c24-20-11-10-19-21-17(16-8-4-5-9-18(16)23(20)21)12-13-22(19)14-15-6-2-1-3-7-15/h1-13H,14H2/q+1.
What are the key properties of 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one?
6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one has a molecular weight of 311.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one is sourced from PubChem (CID 127040251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).