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

C25H23N6O+ — CID 135649072

IUPAC17-[(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
SMILESC=CCn1c[nH+]c2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C25H22N6O/c1-4-13-30-15-26-23-21(25(30)32)22-24(29-20-8-6-5-7-19(20)28-22)31(23)27-14-17-9-11-18(12-10-17)16(2)3/h4-12,14-16H,1,13H2,2-3H3/p+1/b27-14+
InChIKeyCJVMMRHJBDAIEE-MZJWZYIUSA-O
MW423.50 g/mol
LogP3.91
Rot. Bonds5

About 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

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 (PubChem CID 135649072) has the molecular formula C25H23N6O+ and a molecular weight of 423.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[(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
PubChem CID135649072
Molecular FormulaC25H23N6O+
Molecular Weight423.50 g/mol
Exact Mass423.19
IUPAC Name17-[(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
SMILESC=CCn1c[nH+]c2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C25H22N6O/c1-4-13-30-15-26-23-21(25(30)32)22-24(29-20-8-6-5-7-19(20)28-22)31(23)27-14-17-9-11-18(12-10-17)16(2)3/h4-12,14-16H,1,13H2,2-3H3/p+1/b27-14+
InChIKeyCJVMMRHJBDAIEE-MZJWZYIUSA-O
XLogP3.91
TPSA79.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c[nH+]c2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is CJVMMRHJBDAIEE-MZJWZYIUSA-O. The full InChI is InChI=1S/C25H22N6O/c1-4-13-30-15-26-23-21(25(30)32)22-24(29-20-8-6-5-7-19(20)28-22)31(23)27-14-17-9-11-18(12-10-17)16(2)3/h4-12,14-16H,1,13H2,2-3H3/p+1/b27-14+.
What are the key properties of 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?
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 has a molecular weight of 423.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135649072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).