6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride

C21H14Cl2N2O — CID 127042230

IUPAC6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride
SMILESO=c1ccc2c3c(cc[n+]2Cc2ccc(Cl)cc2)c2ccccc2n13.[Cl-]
InChIInChI=1S/C21H14ClN2O.ClH/c22-15-7-5-14(6-8-15)13-23-12-11-17-16-3-1-2-4-18(16)24-20(25)10-9-19(23)21(17)24;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyZIUKEVVDXIGWTD-UHFFFAOYSA-M
MW381.26 g/mol
LogP1.04
Rot. Bonds2

About 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride

6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride (PubChem CID 127042230) has the molecular formula C21H14Cl2N2O and a molecular weight of 381.26 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride
PubChem CID127042230
Molecular FormulaC21H14Cl2N2O
Molecular Weight381.26 g/mol
Exact Mass380.05
IUPAC Name6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride
SMILESO=c1ccc2c3c(cc[n+]2Cc2ccc(Cl)cc2)c2ccccc2n13.[Cl-]
InChIInChI=1S/C21H14ClN2O.ClH/c22-15-7-5-14(6-8-15)13-23-12-11-17-16-3-1-2-4-18(16)24-20(25)10-9-19(23)21(17)24;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyZIUKEVVDXIGWTD-UHFFFAOYSA-M
XLogP1.04
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride (CID 127042230) is 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride is O=c1ccc2c3c(cc[n+]2Cc2ccc(Cl)cc2)c2ccccc2n13.[Cl-].
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride?
The InChIKey is ZIUKEVVDXIGWTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14ClN2O.ClH/c22-15-7-5-14(6-8-15)13-23-12-11-17-16-3-1-2-4-18(16)24-20(25)10-9-19(23)21(17)24;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride?
6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride has a molecular weight of 381.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one chloride is sourced from PubChem (CID 127042230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).