ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium

C17H19N2O+ — CID 58704074

IUPACethyl-[6-(ethylamino)xanthen-3-ylidene]azanium
SMILESCCNc1ccc2cc3cc/c(=[NH+]\CC)cc-3oc2c1
InChIInChI=1S/C17H18N2O/c1-3-18-14-7-5-12-9-13-6-8-15(19-4-2)11-17(13)20-16(12)10-14/h5-11,18H,3-4H2,1-2H3/p+1/b19-15+
InChIKeyXJRSWTQJHVZYFD-XDJHFCHBSA-O
MW267.35 g/mol
LogP1.97
Rot. Bonds3

About ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium

ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium (PubChem CID 58704074) has the molecular formula C17H19N2O+ and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium.

Molecular Properties

Compound Nameethyl-[6-(ethylamino)xanthen-3-ylidene]azanium
PubChem CID58704074
Molecular FormulaC17H19N2O+
Molecular Weight267.35 g/mol
Exact Mass267.15
IUPAC Nameethyl-[6-(ethylamino)xanthen-3-ylidene]azanium
SMILESCCNc1ccc2cc3cc/c(=[NH+]\CC)cc-3oc2c1
InChIInChI=1S/C17H18N2O/c1-3-18-14-7-5-12-9-13-6-8-15(19-4-2)11-17(13)20-16(12)10-14/h5-11,18H,3-4H2,1-2H3/p+1/b19-15+
InChIKeyXJRSWTQJHVZYFD-XDJHFCHBSA-O
XLogP1.97
TPSA39.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium?
The IUPAC name of ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium (CID 58704074) is ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium.
What is the SMILES notation for ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium?
The canonical SMILES for ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium is CCNc1ccc2cc3cc/c(=[NH+]\CC)cc-3oc2c1.
What is the InChIKey of ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium?
The InChIKey is XJRSWTQJHVZYFD-XDJHFCHBSA-O. The full InChI is InChI=1S/C17H18N2O/c1-3-18-14-7-5-12-9-13-6-8-15(19-4-2)11-17(13)20-16(12)10-14/h5-11,18H,3-4H2,1-2H3/p+1/b19-15+.
What are the key properties of ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium?
ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium has a molecular weight of 267.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-(ethylamino)xanthen-3-ylidene]azanium is sourced from PubChem (CID 58704074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).