3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine

C37H56N2O4 — CID 175790887

IUPAC3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(CCCN(C)C)c2cc(C3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(C3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C37H56N2O4/c1-33(2)34(3,4)41-31(40-33)25-15-17-27-28-18-16-26(32-42-35(5,6)36(7,8)43-32)24-30(28)37(29(27)23-25,19-13-21-38(9)10)20-14-22-39(11)12/h15-18,23-24,31-32H,13-14,19-22H2,1-12H3
InChIKeyJDXTVFKMIRUGKR-UHFFFAOYSA-N
MW592.87 g/mol
LogP7.84
Rot. Bonds10

About 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine

3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine (PubChem CID 175790887) has the molecular formula C37H56N2O4 and a molecular weight of 592.87 g/mol. Its IUPAC name is 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine
PubChem CID175790887
Molecular FormulaC37H56N2O4
Molecular Weight592.87 g/mol
Exact Mass592.42
IUPAC Name3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(CCCN(C)C)c2cc(C3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(C3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C37H56N2O4/c1-33(2)34(3,4)41-31(40-33)25-15-17-27-28-18-16-26(32-42-35(5,6)36(7,8)43-32)24-30(28)37(29(27)23-25,19-13-21-38(9)10)20-14-22-39(11)12/h15-18,23-24,31-32H,13-14,19-22H2,1-12H3
InChIKeyJDXTVFKMIRUGKR-UHFFFAOYSA-N
XLogP7.84
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine (CID 175790887) is 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(CCCN(C)C)c2cc(C3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(C3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is JDXTVFKMIRUGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O4/c1-33(2)34(3,4)41-31(40-33)25-15-17-27-28-18-16-26(32-42-35(5,6)36(7,8)43-32)24-30(28)37(29(27)23-25,19-13-21-38(9)10)20-14-22-39(11)12/h15-18,23-24,31-32H,13-14,19-22H2,1-12H3.
What are the key properties of 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine?
3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 592.87 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-(dimethylamino)propyl]-2,7-bis(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)fluoren-9-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 175790887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).