9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine

C27H32ClN3O — CID 57199338

IUPAC9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2Nc1ccccc1Cl
InChIInChI=1S/C27H32ClN3O/c1-5-30(6-2)19-13-15-21-25(17-19)32-26-18-20(31(7-3)8-4)14-16-22(26)27(21)29-24-12-10-9-11-23(24)28/h9-18,27,29H,5-8H2,1-4H3
InChIKeySYMKHGRGQFZPPX-UHFFFAOYSA-N
MW450.03 g/mol
LogP7.34
Rot. Bonds8

About 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine

9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine (PubChem CID 57199338) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine.

Molecular Properties

Compound Name9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine
PubChem CID57199338
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2Nc1ccccc1Cl
InChIInChI=1S/C27H32ClN3O/c1-5-30(6-2)19-13-15-21-25(17-19)32-26-18-20(31(7-3)8-4)14-16-22(26)27(21)29-24-12-10-9-11-23(24)28/h9-18,27,29H,5-8H2,1-4H3
InChIKeySYMKHGRGQFZPPX-UHFFFAOYSA-N
XLogP7.34
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine?
The IUPAC name of 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine (CID 57199338) is 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine.
What is the SMILES notation for 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine?
The canonical SMILES for 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2Nc1ccccc1Cl.
What is the InChIKey of 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine?
The InChIKey is SYMKHGRGQFZPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-5-30(6-2)19-13-15-21-25(17-19)32-26-18-20(31(7-3)8-4)14-16-22(26)27(21)29-24-12-10-9-11-23(24)28/h9-18,27,29H,5-8H2,1-4H3.
What are the key properties of 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine?
9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine has a molecular weight of 450.03 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(2-chlorophenyl)-3-N,3-N,6-N,6-N-tetraethyl-9H-xanthene-3,6,9-triamine is sourced from PubChem (CID 57199338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).