(6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium

C32H34F3N3O2+2 — CID 78224690

IUPAC(6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium
SMILESCc1cc2occ(C[NH+](C)CC[NH+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3/p+2
InChIKeyJZNXLPPJRFFECJ-UHFFFAOYSA-P
MW549.64 g/mol
LogP4.10
Rot. Bonds8

About (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium

(6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium (PubChem CID 78224690) has the molecular formula C32H34F3N3O2+2 and a molecular weight of 549.64 g/mol. Its IUPAC name is (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium
PubChem CID78224690
Molecular FormulaC32H34F3N3O2+2
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Name(6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium
SMILESCc1cc2occ(C[NH+](C)CC[NH+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3/p+2
InChIKeyJZNXLPPJRFFECJ-UHFFFAOYSA-P
XLogP4.10
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium?
The IUPAC name of (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium (CID 78224690) is (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium.
What is the SMILES notation for (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium?
The canonical SMILES for (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium is Cc1cc2occ(C[NH+](C)CC[NH+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.
What is the InChIKey of (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium?
The InChIKey is JZNXLPPJRFFECJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3/p+2.
What are the key properties of (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium?
(6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium has a molecular weight of 549.64 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium is sourced from PubChem (CID 78224690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).