13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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

C26H24N7O+ — CID 135649082

IUPAC13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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
SMILESO=c1c2c3nc4ccccc4nc3n(/N=C/c3cc[nH+]cc3)c2ncn1CCC1=CCCCC1
InChIInChI=1S/C26H23N7O/c34-26-22-23-25(31-21-9-5-4-8-20(21)30-23)33(29-16-19-10-13-27-14-11-19)24(22)28-17-32(26)15-12-18-6-2-1-3-7-18/h4-6,8-11,13-14,16-17H,1-3,7,12,15H2/p+1/b29-16+
InChIKeyMEVPJYJKAQYTKZ-MUFRIFMGSA-O
MW450.53 g/mol
LogP3.88
Rot. Bonds5

About 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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

13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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 (PubChem CID 135649082) has the molecular formula C26H24N7O+ and a molecular weight of 450.53 g/mol. Its IUPAC name is 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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.

Molecular Properties

Compound Name13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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
PubChem CID135649082
Molecular FormulaC26H24N7O+
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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
SMILESO=c1c2c3nc4ccccc4nc3n(/N=C/c3cc[nH+]cc3)c2ncn1CCC1=CCCCC1
InChIInChI=1S/C26H23N7O/c34-26-22-23-25(31-21-9-5-4-8-20(21)30-23)33(29-16-19-10-13-27-14-11-19)24(22)28-17-32(26)15-12-18-6-2-1-3-7-18/h4-6,8-11,13-14,16-17H,1-3,7,12,15H2/p+1/b29-16+
InChIKeyMEVPJYJKAQYTKZ-MUFRIFMGSA-O
XLogP3.88
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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?
The IUPAC name of 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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 135649082) is 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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.
What is the SMILES notation for 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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?
The canonical SMILES for 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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 is O=c1c2c3nc4ccccc4nc3n(/N=C/c3cc[nH+]cc3)c2ncn1CCC1=CCCCC1.
What is the InChIKey of 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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?
The InChIKey is MEVPJYJKAQYTKZ-MUFRIFMGSA-O. The full InChI is InChI=1S/C26H23N7O/c34-26-22-23-25(31-21-9-5-4-8-20(21)30-23)33(29-16-19-10-13-27-14-11-19)24(22)28-17-32(26)15-12-18-6-2-1-3-7-18/h4-6,8-11,13-14,16-17H,1-3,7,12,15H2/p+1/b29-16+.
What are the key properties of 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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?
13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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 has a molecular weight of 450.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-pyridin-1-ium-4-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 is sourced from PubChem (CID 135649082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).