methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

C23H30NO3+ — CID 4934

IUPACmethyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
SMILESCC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C
InChIInChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
InChIKeyVVWYOYDLCMFIEM-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.73
Rot. Bonds6

About methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium (PubChem CID 4934) has the molecular formula C23H30NO3+ and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium.

Molecular Properties

Compound Namemethyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
PubChem CID4934
Molecular FormulaC23H30NO3+
Molecular Weight368.50 g/mol
Exact Mass368.22
IUPAC Namemethyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
SMILESCC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C
InChIInChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
InChIKeyVVWYOYDLCMFIEM-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propantheline Bromide
CID 9279
Methantheline
CID 4097
Methantheline Bromide
CID 5883
Xanthene-9-carboxylic acid, 3-quinuclidinyl ester, hydrochloride
CID 207081
(3R)-1-Azabicyclo[2.2.2]oct-3-yl9H-xanthene-9-carboxylate
CID 939077
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide
CID 11569907
N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide
CID 2905426
N,N-diethyl-9H-xanthene-9-carboxamide
CID 669620
2-(Diethylamino)ethyl 4-oxo-2-phenyl-4H-1-benzopyran-8-acetate
CID 55750
Xanthene-9-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride
CID 214169
methyl 9H-xanthene-9-carboxylate
CID 699662
(2-amino-2-oxoethyl) 9H-xanthene-9-carboxylate
CID 2380057

Frequently Asked Questions

What is the IUPAC name of methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium?
The IUPAC name of methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium (CID 4934) is methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium.
What is the SMILES notation for methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium?
The canonical SMILES for methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium is CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.
What is the InChIKey of methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium?
The InChIKey is VVWYOYDLCMFIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1.
What are the key properties of methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium?
methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium has a molecular weight of 368.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium is sourced from PubChem (CID 4934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).