17-[(2,3-dimethoxyphenyl)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

C24H21N6O3+ — CID 135402474

IUPAC17-[(2,3-dimethoxyphenyl)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)c1nc3ccccc3nc1n2N=Cc1cccc(OC)c1OC
InChIInChI=1S/C24H20N6O3/c1-4-12-29-14-25-22-19(24(29)31)20-23(28-17-10-6-5-9-16(17)27-20)30(22)26-13-15-8-7-11-18(32-2)21(15)33-3/h4-11,13-14H,1,12H2,2-3H3/p+1
InChIKeyLXWWIOMXNQNSFF-UHFFFAOYSA-O
MW441.47 g/mol
LogP2.80
Rot. Bonds6

About 17-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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 135402474) has the molecular formula C24H21N6O3+ and a molecular weight of 441.47 g/mol. Its IUPAC name is 17-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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 CID135402474
Molecular FormulaC24H21N6O3+
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name17-[(2,3-dimethoxyphenyl)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)c1nc3ccccc3nc1n2N=Cc1cccc(OC)c1OC
InChIInChI=1S/C24H20N6O3/c1-4-12-29-14-25-22-19(24(29)31)20-23(28-17-10-6-5-9-16(17)27-20)30(22)26-13-15-8-7-11-18(32-2)21(15)33-3/h4-11,13-14H,1,12H2,2-3H3/p+1
InChIKeyLXWWIOMXNQNSFF-UHFFFAOYSA-O
XLogP2.80
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-prop-2-enyl-17-[(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 664399
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6867165
17-[(E)-(3-chlorophenyl)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 135649049
2-amino-1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881018
17-(benzylideneamino)-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 2005345
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzimidazol-2-amine
CID 6858637
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-[(3-chlorophenyl)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 2025397
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
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-[(3-bromophenyl)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 2019330

Frequently Asked Questions

What is the IUPAC name of 17-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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 135402474) is 17-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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)c1nc3ccccc3nc1n2N=Cc1cccc(OC)c1OC.
What is the InChIKey of 17-[(2,3-dimethoxyphenyl)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 LXWWIOMXNQNSFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N6O3/c1-4-12-29-14-25-22-19(24(29)31)20-23(28-17-10-6-5-9-16(17)27-20)30(22)26-13-15-8-7-11-18(32-2)21(15)33-3/h4-11,13-14H,1,12H2,2-3H3/p+1.
What are the key properties of 17-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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 441.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(2,3-dimethoxyphenyl)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 135402474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).