7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

C19H15ClN3O+ — CID 123549263

IUPAC7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESC[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H14ClN3O/c1-22-16-5-3-2-4-13(16)19(24)23-9-8-12-14-10-11(20)6-7-15(14)21-17(12)18(22)23/h2-7,10H,8-9H2,1H3/p+1
InChIKeyQLJSODFVOPXFRC-UHFFFAOYSA-O
MW336.80 g/mol
LogP3.18
Rot. Bonds

About 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (PubChem CID 123549263) has the molecular formula C19H15ClN3O+ and a molecular weight of 336.80 g/mol. Its IUPAC name is 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.

Molecular Properties

Compound Name7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
PubChem CID123549263
Molecular FormulaC19H15ClN3O+
Molecular Weight336.80 g/mol
Exact Mass336.09
IUPAC Name7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESC[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H14ClN3O/c1-22-16-5-3-2-4-13(16)19(24)23-9-8-12-14-10-11(20)6-7-15(14)21-17(12)18(22)23/h2-7,10H,8-9H2,1H3/p+1
InChIKeyQLJSODFVOPXFRC-UHFFFAOYSA-O
XLogP3.18
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 135505767
7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
CID 155814782
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19-[(1R)-1-methoxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 100931764
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CID 56934261

Frequently Asked Questions

What is the IUPAC name of 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The IUPAC name of 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (CID 123549263) is 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.
What is the SMILES notation for 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The canonical SMILES for 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is C[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[nH]c2ccc(Cl)cc12.
What is the InChIKey of 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The InChIKey is QLJSODFVOPXFRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14ClN3O/c1-22-16-5-3-2-4-13(16)19(24)23-9-8-12-14-10-11(20)6-7-15(14)21-17(12)18(22)23/h2-7,10H,8-9H2,1H3/p+1.
What are the key properties of 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one has a molecular weight of 336.80 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is sourced from PubChem (CID 123549263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).