tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline

C30H50ClN3SiTi — CID 59964099

IUPACtert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline
SMILESCC(C)(C)[N-][Si](C)(C)C1CC(N2CCCC2)C2C=CC=CC21.Cl[Ti+3].[CH2-]C.[CH2-]c1ccccc1N(C)C
InChIInChI=1S/C19H33N2Si.C9H12N.C2H5.ClH.Ti/c1-19(2,3)20-22(4,5)18-14-17(21-12-8-9-13-21)15-10-6-7-11-16(15)18;1-8-6-4-5-7-9(8)10(2)3;1-2;;/h6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4-7H,1H2,2-3H3;1H2,2H3;1H;/q3*-1;;+4/p-1
InChIKeyWGDRMWSSFKQHDO-UHFFFAOYSA-M
MW564.16 g/mol
LogP8.42
Rot. Bonds4

About tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline

tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline (PubChem CID 59964099) has the molecular formula C30H50ClN3SiTi and a molecular weight of 564.16 g/mol. Its IUPAC name is tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline.

Molecular Properties

Compound Nametert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline
PubChem CID59964099
Molecular FormulaC30H50ClN3SiTi
Molecular Weight564.16 g/mol
Exact Mass563.29
IUPAC Nametert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline
SMILESCC(C)(C)[N-][Si](C)(C)C1CC(N2CCCC2)C2C=CC=CC21.Cl[Ti+3].[CH2-]C.[CH2-]c1ccccc1N(C)C
InChIInChI=1S/C19H33N2Si.C9H12N.C2H5.ClH.Ti/c1-19(2,3)20-22(4,5)18-14-17(21-12-8-9-13-21)15-10-6-7-11-16(15)18;1-8-6-4-5-7-9(8)10(2)3;1-2;;/h6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4-7H,1H2,2-3H3;1H2,2H3;1H;/q3*-1;;+4/p-1
InChIKeyWGDRMWSSFKQHDO-UHFFFAOYSA-M
XLogP8.42
TPSA20.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.16
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline?
The IUPAC name of tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline (CID 59964099) is tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline.
What is the SMILES notation for tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline?
The canonical SMILES for tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline is CC(C)(C)[N-][Si](C)(C)C1CC(N2CCCC2)C2C=CC=CC21.Cl[Ti+3].[CH2-]C.[CH2-]c1ccccc1N(C)C.
What is the InChIKey of tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline?
The InChIKey is WGDRMWSSFKQHDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H33N2Si.C9H12N.C2H5.ClH.Ti/c1-19(2,3)20-22(4,5)18-14-17(21-12-8-9-13-21)15-10-6-7-11-16(15)18;1-8-6-4-5-7-9(8)10(2)3;1-2;;/h6-7,10-11,15-18H,8-9,12-14H2,1-5H3;4-7H,1H2,2-3H3;1H2,2H3;1H;/q3*-1;;+4/p-1.
What are the key properties of tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline?
tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline has a molecular weight of 564.16 g/mol, XLogP of 8.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[dimethyl-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]azanide;chlorotitanium(3+);ethane;2-methanidyl-N,N-dimethylaniline is sourced from PubChem (CID 59964099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).