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

C18H17IN2O — CID 11682848

IUPAC6-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
SMILESCCCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[I-]
InChIInChI=1S/C18H17N2O.HI/c1-2-3-11-19-12-10-14-13-6-4-5-7-15(13)20-17(21)9-8-16(19)18(14)20;/h4-10,12H,2-3,11H2,1H3;1H/q+1;/p-1
InChIKeyNNYJTJOFJADDNM-UHFFFAOYSA-M
MW404.25 g/mol
LogP0.14
Rot. Bonds3

About 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

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 (PubChem CID 11682848) has the molecular formula C18H17IN2O and a molecular weight of 404.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID11682848
Molecular FormulaC18H17IN2O
Molecular Weight404.25 g/mol
Exact Mass404.04
IUPAC Name6-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
SMILESCCCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[I-]
InChIInChI=1S/C18H17N2O.HI/c1-2-3-11-19-12-10-14-13-6-4-5-7-15(13)20-17(21)9-8-16(19)18(14)20;/h4-10,12H,2-3,11H2,1H3;1H/q+1;/p-1
InChIKeyNNYJTJOFJADDNM-UHFFFAOYSA-M
XLogP0.14
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-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
1-butylimidazo[1,2-f]phenanthridin-1-ium
CID 11523244
9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide
CID 86289920
4-methyl-1-pentylquinolin-1-ium
CID 86110329
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
4-(3-butyl-2H-benzimidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 164795801
4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CID 54693055
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
2-bromo-1-butylpyridin-1-ium
CID 139697459
N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
CID 6438008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[I-].
What is the InChIKey of 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?
The InChIKey is NNYJTJOFJADDNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2O.HI/c1-2-3-11-19-12-10-14-13-6-4-5-7-15(13)20-17(21)9-8-16(19)18(14)20;/h4-10,12H,2-3,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 404.25 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11682848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).