13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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

C26H27N6O2+ — CID 135649005

IUPAC13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C26H26N6O2/c1-16(2)19-11-9-18(10-12-19)15-27-32-24-22(26(33)31(13-14-34-4)17(3)28-24)23-25(32)30-21-8-6-5-7-20(21)29-23/h5-12,15-16H,13-14H2,1-4H3/p+1/b27-15+
InChIKeyNUCVDFNJNBYNJK-JFLMPSFJSA-O
MW455.54 g/mol
LogP3.67
Rot. Bonds6

About 13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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-[(E)-(4-propan-2-ylphenyl)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 135649005) has the molecular formula C26H27N6O2+ and a molecular weight of 455.54 g/mol. Its IUPAC name is 13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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-[(E)-(4-propan-2-ylphenyl)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 CID135649005
Molecular FormulaC26H27N6O2+
Molecular Weight455.54 g/mol
Exact Mass455.22
IUPAC Name13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C26H26N6O2/c1-16(2)19-11-9-18(10-12-19)15-27-32-24-22(26(33)31(13-14-34-4)17(3)28-24)23-25(32)30-21-8-6-5-7-20(21)29-23/h5-12,15-16H,13-14H2,1-4H3/p+1/b27-15+
InChIKeyNUCVDFNJNBYNJK-JFLMPSFJSA-O
XLogP3.67
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.67
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-[(E)-(4-propan-2-ylphenyl)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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Related Compounds

17-[(4-tert-butylphenyl)methylideneamino]-13-(2-methoxyethyl)-14-methyl-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 135533551
14-methyl-17-[(4-propan-2-ylphenyl)methylideneamino]-13-prop-2-enyl-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 135450376
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
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
17-[(E)-(4-propan-2-ylphenyl)methylideneamino]-13-prop-2-enyl-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 135649072
17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-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 135649025
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881182
13-(2-methoxyethyl)-17-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 6890214
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625
13-(2-methoxyethyl)-17-(pyridin-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2005493
17-[(4-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2015375
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656

Frequently Asked Questions

What is the IUPAC name of 13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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-[(E)-(4-propan-2-ylphenyl)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 135649005) is 13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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-[(E)-(4-propan-2-ylphenyl)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-[(E)-(4-propan-2-ylphenyl)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)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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 NUCVDFNJNBYNJK-JFLMPSFJSA-O. The full InChI is InChI=1S/C26H26N6O2/c1-16(2)19-11-9-18(10-12-19)15-27-32-24-22(26(33)31(13-14-34-4)17(3)28-24)23-25(32)30-21-8-6-5-7-20(21)29-23/h5-12,15-16H,13-14H2,1-4H3/p+1/b27-15+.
What are the key properties of 13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)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-[(E)-(4-propan-2-ylphenyl)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 455.54 g/mol, XLogP of 3.67, 6 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-[(E)-(4-propan-2-ylphenyl)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 135649005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).