dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium

C28H31N2O2+ — CID 25103491

IUPACdimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium
SMILESC[N+](C)(CCCc1ccccc1)C1CN(C(=O)C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C28H31N2O2/c1-30(2,18-10-13-21-11-4-3-5-12-21)22-19-29(20-22)28(31)27-23-14-6-8-16-25(23)32-26-17-9-7-15-24(26)27/h3-9,11-12,14-17,22,27H,10,13,18-20H2,1-2H3/q+1
InChIKeyPHADGSVCYPXJSU-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.84
Rot. Bonds6

About dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium

dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium (PubChem CID 25103491) has the molecular formula C28H31N2O2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium.

Molecular Properties

Compound Namedimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium
PubChem CID25103491
Molecular FormulaC28H31N2O2+
Molecular Weight427.57 g/mol
Exact Mass427.24
IUPAC Namedimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium
SMILESC[N+](C)(CCCc1ccccc1)C1CN(C(=O)C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C28H31N2O2/c1-30(2,18-10-13-21-11-4-3-5-12-21)22-19-29(20-22)28(31)27-23-14-6-8-16-25(23)32-26-17-9-7-15-24(26)27/h3-9,11-12,14-17,22,27H,10,13,18-20H2,1-2H3/q+1
InChIKeyPHADGSVCYPXJSU-UHFFFAOYSA-N
XLogP4.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 121105783
(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979198
(4-methylpiperidin-1-yl)-[1-(9H-xanthene-9-carbonyl)piperidin-4-yl]methanone
CID 55950323
1-(furan-2-yl)-2-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780739
[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
CID 25134889
9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate
CID 25134888
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
CID 3393404
1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 1058024
N-cyclopropyl-1-(9H-xanthene-9-carbonyl)piperidine-4-carboxamide
CID 55903636
(4-cyclobutyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 131703888
(3-phosphanyl-3-azabicyclo[3.1.0]hexan-6-yl)methanamine;9H-xanthene-9-carboxylic acid
CID 159270901

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium?
The IUPAC name of dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium (CID 25103491) is dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium.
What is the SMILES notation for dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium?
The canonical SMILES for dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium is C[N+](C)(CCCc1ccccc1)C1CN(C(=O)C2c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium?
The InChIKey is PHADGSVCYPXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O2/c1-30(2,18-10-13-21-11-4-3-5-12-21)22-19-29(20-22)28(31)27-23-14-6-8-16-25(23)32-26-17-9-7-15-24(26)27/h3-9,11-12,14-17,22,27H,10,13,18-20H2,1-2H3/q+1.
What are the key properties of dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium?
dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium has a molecular weight of 427.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium is sourced from PubChem (CID 25103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).