3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium

C17H25N2O+ — CID 137300454

IUPAC3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium
SMILESC[N+](C)(CCCNC(O)=C1C=CC=C1)CC1=CCC=C1
InChIInChI=1S/C17H24N2O/c1-19(2,14-15-8-3-4-9-15)13-7-12-18-17(20)16-10-5-6-11-16/h3,5-6,8-11,18H,4,7,12-14H2,1-2H3/p+1
InChIKeyBVBTWYPZSKSGLR-UHFFFAOYSA-O
MW273.40 g/mol
LogP2.82
Rot. Bonds7

About 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium

3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium (PubChem CID 137300454) has the molecular formula C17H25N2O+ and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium.

Molecular Properties

Compound Name3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium
PubChem CID137300454
Molecular FormulaC17H25N2O+
Molecular Weight273.40 g/mol
Exact Mass273.20
IUPAC Name3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium
SMILESC[N+](C)(CCCNC(O)=C1C=CC=C1)CC1=CCC=C1
InChIInChI=1S/C17H24N2O/c1-19(2,14-15-8-3-4-9-15)13-7-12-18-17(20)16-10-5-6-11-16/h3,5-6,8-11,18H,4,7,12-14H2,1-2H3/p+1
InChIKeyBVBTWYPZSKSGLR-UHFFFAOYSA-O
XLogP2.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium?
The IUPAC name of 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium (CID 137300454) is 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium.
What is the SMILES notation for 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium?
The canonical SMILES for 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium is C[N+](C)(CCCNC(O)=C1C=CC=C1)CC1=CCC=C1.
What is the InChIKey of 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium?
The InChIKey is BVBTWYPZSKSGLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O/c1-19(2,14-15-8-3-4-9-15)13-7-12-18-17(20)16-10-5-6-11-16/h3,5-6,8-11,18H,4,7,12-14H2,1-2H3/p+1.
What are the key properties of 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium?
3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium has a molecular weight of 273.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]propyl-(cyclopenta-1,4-dien-1-ylmethyl)-dimethylazanium is sourced from PubChem (CID 137300454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).