N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine

C20H28N5O+ — CID 89320086

IUPACN-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine
SMILESCOc1c(N/N=C(\C)c2n(C)cc[n+]2C)cc2c3c1CCCN3CCC2
InChIInChI=1S/C20H27N5O/c1-14(20-23(2)11-12-24(20)3)21-22-17-13-15-7-5-9-25-10-6-8-16(18(15)25)19(17)26-4/h11-13H,5-10H2,1-4H3/p+1
InChIKeyNBFSXOZYOAIRSC-UHFFFAOYSA-O
MW354.48 g/mol
LogP2.39
Rot. Bonds4

About N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine

N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine (PubChem CID 89320086) has the molecular formula C20H28N5O+ and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine.

Molecular Properties

Compound NameN-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine
PubChem CID89320086
Molecular FormulaC20H28N5O+
Molecular Weight354.48 g/mol
Exact Mass354.23
IUPAC NameN-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine
SMILESCOc1c(N/N=C(\C)c2n(C)cc[n+]2C)cc2c3c1CCCN3CCC2
InChIInChI=1S/C20H27N5O/c1-14(20-23(2)11-12-24(20)3)21-22-17-13-15-7-5-9-25-10-6-8-16(18(15)25)19(17)26-4/h11-13H,5-10H2,1-4H3/p+1
InChIKeyNBFSXOZYOAIRSC-UHFFFAOYSA-O
XLogP2.39
TPSA45.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine?
The IUPAC name of N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine (CID 89320086) is N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine.
What is the SMILES notation for N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine?
The canonical SMILES for N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine is COc1c(N/N=C(\C)c2n(C)cc[n+]2C)cc2c3c1CCCN3CCC2.
What is the InChIKey of N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine?
The InChIKey is NBFSXOZYOAIRSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N5O/c1-14(20-23(2)11-12-24(20)3)21-22-17-13-15-7-5-9-25-10-6-8-16(18(15)25)19(17)26-4/h11-13H,5-10H2,1-4H3/p+1.
What are the key properties of N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine?
N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine has a molecular weight of 354.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-dimethylimidazol-1-ium-2-yl)ethylideneamino]-6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine is sourced from PubChem (CID 89320086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).