ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium

C28H31N2O3+ — CID 58174011

IUPACethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCO)c-2cc1C
InChIInChI=1S/C28H30N2O3/c1-6-29-24-16-26-23(14-19(24)4)27(22-13-17(2)18(3)15-25(22)33-26)20-9-7-8-10-21(20)28(32)30(5)11-12-31/h7-10,13-16,31H,6,11-12H2,1-5H3/p+1/b29-24+
InChIKeyXDKKOONAPXTBTN-RMLRFSFXSA-O
MW443.57 g/mol
LogP3.20
Rot. Bonds5

About ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium

ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium (PubChem CID 58174011) has the molecular formula C28H31N2O3+ and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium.

Molecular Properties

Compound Nameethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium
PubChem CID58174011
Molecular FormulaC28H31N2O3+
Molecular Weight443.57 g/mol
Exact Mass443.23
IUPAC Nameethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCO)c-2cc1C
InChIInChI=1S/C28H30N2O3/c1-6-29-24-16-26-23(14-19(24)4)27(22-13-17(2)18(3)15-25(22)33-26)20-9-7-8-10-21(20)28(32)30(5)11-12-31/h7-10,13-16,31H,6,11-12H2,1-5H3/p+1/b29-24+
InChIKeyXDKKOONAPXTBTN-RMLRFSFXSA-O
XLogP3.20
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium?
The IUPAC name of ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium (CID 58174011) is ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium.
What is the SMILES notation for ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium?
The canonical SMILES for ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium is CC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCO)c-2cc1C.
What is the InChIKey of ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium?
The InChIKey is XDKKOONAPXTBTN-RMLRFSFXSA-O. The full InChI is InChI=1S/C28H30N2O3/c1-6-29-24-16-26-23(14-19(24)4)27(22-13-17(2)18(3)15-25(22)33-26)20-9-7-8-10-21(20)28(32)30(5)11-12-31/h7-10,13-16,31H,6,11-12H2,1-5H3/p+1/b29-24+.
What are the key properties of ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium?
ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium has a molecular weight of 443.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[9-[2-[2-hydroxyethyl(methyl)carbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium is sourced from PubChem (CID 58174011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).