2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol

C15H23N2O+ — CID 59904042

IUPAC2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol
SMILESCC(C)(N)C(O)=C1C=CC(=[N+]2CCCCC2)C=C1
InChIInChI=1S/C15H22N2O/c1-15(2,16)14(18)12-6-8-13(9-7-12)17-10-4-3-5-11-17/h6-9H,3-5,10-11,16H2,1-2H3/p+1
InChIKeyTWSXYHIYKZXISG-UHFFFAOYSA-O
MW247.36 g/mol
LogP2.30
Rot. Bonds1

About 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol

2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol (PubChem CID 59904042) has the molecular formula C15H23N2O+ and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol
PubChem CID59904042
Molecular FormulaC15H23N2O+
Molecular Weight247.36 g/mol
Exact Mass247.18
IUPAC Name2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol
SMILESCC(C)(N)C(O)=C1C=CC(=[N+]2CCCCC2)C=C1
InChIInChI=1S/C15H22N2O/c1-15(2,16)14(18)12-6-8-13(9-7-12)17-10-4-3-5-11-17/h6-9H,3-5,10-11,16H2,1-2H3/p+1
InChIKeyTWSXYHIYKZXISG-UHFFFAOYSA-O
XLogP2.30
TPSA49.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol?
The IUPAC name of 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol (CID 59904042) is 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol?
The canonical SMILES for 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol is CC(C)(N)C(O)=C1C=CC(=[N+]2CCCCC2)C=C1.
What is the InChIKey of 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol?
The InChIKey is TWSXYHIYKZXISG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2O/c1-15(2,16)14(18)12-6-8-13(9-7-12)17-10-4-3-5-11-17/h6-9H,3-5,10-11,16H2,1-2H3/p+1.
What are the key properties of 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol?
2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol has a molecular weight of 247.36 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol is sourced from PubChem (CID 59904042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).