13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one

C24H23N6O2+ — CID 135517706

IUPAC13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
SMILESCOCCn1c(C)[nH+]c2c(c1=O)c1nc3ccccc3nc1n2N=Cc1cccc(C)c1
InChIInChI=1S/C24H22N6O2/c1-15-7-6-8-17(13-15)14-25-30-22-20(24(31)29(11-12-32-3)16(2)26-22)21-23(30)28-19-10-5-4-9-18(19)27-21/h4-10,13-14H,11-12H2,1-3H3/p+1
InChIKeySJVOWSKEOYQHGM-UHFFFAOYSA-O
MW427.49 g/mol
LogP2.86
Rot. Bonds5

About 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one

13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one (PubChem CID 135517706) has the molecular formula C24H23N6O2+ and a molecular weight of 427.49 g/mol. Its IUPAC name is 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one.

Molecular Properties

Compound Name13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
PubChem CID135517706
Molecular FormulaC24H23N6O2+
Molecular Weight427.49 g/mol
Exact Mass427.19
IUPAC Name13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
SMILESCOCCn1c(C)[nH+]c2c(c1=O)c1nc3ccccc3nc1n2N=Cc1cccc(C)c1
InChIInChI=1S/C24H22N6O2/c1-15-7-6-8-17(13-15)14-25-30-22-20(24(31)29(11-12-32-3)16(2)26-22)21-23(30)28-19-10-5-4-9-18(19)27-21/h4-10,13-14H,11-12H2,1-3H3/p+1
InChIKeySJVOWSKEOYQHGM-UHFFFAOYSA-O
XLogP2.86
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one?
The IUPAC name of 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one (CID 135517706) is 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one.
What is the SMILES notation for 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one?
The canonical SMILES for 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one is COCCn1c(C)[nH+]c2c(c1=O)c1nc3ccccc3nc1n2N=Cc1cccc(C)c1.
What is the InChIKey of 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one?
The InChIKey is SJVOWSKEOYQHGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N6O2/c1-15-7-6-8-17(13-15)14-25-30-22-20(24(31)29(11-12-32-3)16(2)26-22)21-23(30)28-19-10-5-4-9-18(19)27-21/h4-10,13-14H,11-12H2,1-3H3/p+1.
What are the key properties of 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one?
13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one has a molecular weight of 427.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one is sourced from PubChem (CID 135517706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).