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

C27H29N6O2+ — CID 135533551

IUPAC17-[(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
SMILESCOCCn1c(C)[nH+]c2c(c1=O)c1nc3ccccc3nc1n2N=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H28N6O2/c1-17-29-24-22(26(34)32(17)14-15-35-5)23-25(31-21-9-7-6-8-20(21)30-23)33(24)28-16-18-10-12-19(13-11-18)27(2,3)4/h6-13,16H,14-15H2,1-5H3/p+1
InChIKeyLNSVNMYEVNRYCJ-UHFFFAOYSA-O
MW469.57 g/mol
LogP3.85
Rot. Bonds5

About 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

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 (PubChem CID 135533551) has the molecular formula C27H29N6O2+ and a molecular weight of 469.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[(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
PubChem CID135533551
Molecular FormulaC27H29N6O2+
Molecular Weight469.57 g/mol
Exact Mass469.23
IUPAC Name17-[(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
SMILESCOCCn1c(C)[nH+]c2c(c1=O)c1nc3ccccc3nc1n2N=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H28N6O2/c1-17-29-24-22(26(34)32(17)14-15-35-5)23-25(31-21-9-7-6-8-20(21)30-23)33(24)28-16-18-10-12-19(13-11-18)27(2,3)4/h6-13,16H,14-15H2,1-5H3/p+1
InChIKeyLNSVNMYEVNRYCJ-UHFFFAOYSA-O
XLogP3.85
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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
17-[(E)-(4-tert-butylphenyl)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-12-one
CID 6890514
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
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
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-[(E)-benzylideneamino]-13-[2-(4-methoxyphenyl)ethyl]-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 6890029
17-[(E)-(4-methylphenyl)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-12-one
CID 6890401
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1c(C)[nH+]c2c(c1=O)c1nc3ccccc3nc1n2N=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is LNSVNMYEVNRYCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N6O2/c1-17-29-24-22(26(34)32(17)14-15-35-5)23-25(31-21-9-7-6-8-20(21)30-23)33(24)28-16-18-10-12-19(13-11-18)27(2,3)4/h6-13,16H,14-15H2,1-5H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 469.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135533551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).