[2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium

C15H25N2O3+ — CID 123357354

IUPAC[2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium
SMILESCOC1=CC([N+](=O)OC)=C(N(C)CC(C)(C)C)C=CC1
InChIInChI=1S/C15H25N2O3/c1-15(2,3)11-16(4)13-9-7-8-12(19-5)10-14(13)17(18)20-6/h7,9-10H,8,11H2,1-6H3/q+1
InChIKeyVKNZLDBDIDDHBW-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.01
Rot. Bonds5

About [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium

[2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium (PubChem CID 123357354) has the molecular formula C15H25N2O3+ and a molecular weight of 281.38 g/mol. Its IUPAC name is [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium
PubChem CID123357354
Molecular FormulaC15H25N2O3+
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name[2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium
SMILESCOC1=CC([N+](=O)OC)=C(N(C)CC(C)(C)C)C=CC1
InChIInChI=1S/C15H25N2O3/c1-15(2,3)11-16(4)13-9-7-8-12(19-5)10-14(13)17(18)20-6/h7,9-10H,8,11H2,1-6H3/q+1
InChIKeyVKNZLDBDIDDHBW-UHFFFAOYSA-N
XLogP3.01
TPSA41.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium?
The IUPAC name of [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium (CID 123357354) is [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium.
What is the SMILES notation for [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium?
The canonical SMILES for [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium is COC1=CC([N+](=O)OC)=C(N(C)CC(C)(C)C)C=CC1.
What is the InChIKey of [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium?
The InChIKey is VKNZLDBDIDDHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O3/c1-15(2,3)11-16(4)13-9-7-8-12(19-5)10-14(13)17(18)20-6/h7,9-10H,8,11H2,1-6H3/q+1.
What are the key properties of [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium?
[2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium has a molecular weight of 281.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2-dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium is sourced from PubChem (CID 123357354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).