14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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

C29H25N6O+ — CID 135416139

IUPAC14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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
SMILESCc1ccc(C=Nn2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)c(C)[nH+]c32)cc1
InChIInChI=1S/C29H24N6O/c1-19-12-14-22(15-13-19)18-30-35-27-25(26-28(35)33-24-11-7-6-10-23(24)32-26)29(36)34(20(2)31-27)17-16-21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3/p+1
InChIKeyRRNJKJAZLCXQLE-UHFFFAOYSA-O
MW473.56 g/mol
LogP4.46
Rot. Bonds5

About 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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

14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 135416139) has the molecular formula C29H25N6O+ and a molecular weight of 473.56 g/mol. Its IUPAC name is 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 Name14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 CID135416139
Molecular FormulaC29H25N6O+
Molecular Weight473.56 g/mol
Exact Mass473.21
IUPAC Name14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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
SMILESCc1ccc(C=Nn2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)c(C)[nH+]c32)cc1
InChIInChI=1S/C29H24N6O/c1-19-12-14-22(15-13-19)18-30-35-27-25(26-28(35)33-24-11-7-6-10-23(24)32-26)29(36)34(20(2)31-27)17-16-21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3/p+1
InChIKeyRRNJKJAZLCXQLE-UHFFFAOYSA-O
XLogP4.46
TPSA79.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 135416139) is 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 Cc1ccc(C=Nn2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)c(C)[nH+]c32)cc1.
What is the InChIKey of 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 RRNJKJAZLCXQLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24N6O/c1-19-12-14-22(15-13-19)18-30-35-27-25(26-28(35)33-24-11-7-6-10-23(24)32-26)29(36)34(20(2)31-27)17-16-21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3/p+1.
What are the key properties of 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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?
14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 473.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-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 135416139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).