1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)

C22H32Cl2N3SiTi+ — CID 58634677

IUPAC1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)
SMILESC[Si](C)(C1C[C@H](Cc2ccccc2)C2C=CC=CC21)N1C[N-]C[N-]C1.Cl[Ti+4]Cl.[CH3-]
InChIInChI=1S/C21H29N3Si.CH3.2ClH.Ti/c1-25(2,24-15-22-14-23-16-24)21-13-18(12-17-8-4-3-5-9-17)19-10-6-7-11-20(19)21;;;;/h3-11,18-21H,12-16H2,1-2H3;1H3;2*1H;/q-2;-1;;;+6/p-2/t18-,19?,20?,21?;;;;/m0..../s1
InChIKeyYXCLAQADMAWORB-BVKCIQAZSA-L
MW485.38 g/mol
LogP6.94
Rot. Bonds4

About 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)

1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) (PubChem CID 58634677) has the molecular formula C22H32Cl2N3SiTi+ and a molecular weight of 485.38 g/mol. Its IUPAC name is 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+).

Molecular Properties

Compound Name1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)
PubChem CID58634677
Molecular FormulaC22H32Cl2N3SiTi+
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Name1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)
SMILESC[Si](C)(C1C[C@H](Cc2ccccc2)C2C=CC=CC21)N1C[N-]C[N-]C1.Cl[Ti+4]Cl.[CH3-]
InChIInChI=1S/C21H29N3Si.CH3.2ClH.Ti/c1-25(2,24-15-22-14-23-16-24)21-13-18(12-17-8-4-3-5-9-17)19-10-6-7-11-20(19)21;;;;/h3-11,18-21H,12-16H2,1-2H3;1H3;2*1H;/q-2;-1;;;+6/p-2/t18-,19?,20?,21?;;;;/m0..../s1
InChIKeyYXCLAQADMAWORB-BVKCIQAZSA-L
XLogP6.94
TPSA31.44 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)?
The IUPAC name of 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) (CID 58634677) is 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+).
What is the SMILES notation for 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)?
The canonical SMILES for 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) is C[Si](C)(C1C[C@H](Cc2ccccc2)C2C=CC=CC21)N1C[N-]C[N-]C1.Cl[Ti+4]Cl.[CH3-].
What is the InChIKey of 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)?
The InChIKey is YXCLAQADMAWORB-BVKCIQAZSA-L. The full InChI is InChI=1S/C21H29N3Si.CH3.2ClH.Ti/c1-25(2,24-15-22-14-23-16-24)21-13-18(12-17-8-4-3-5-9-17)19-10-6-7-11-20(19)21;;;;/h3-11,18-21H,12-16H2,1-2H3;1H3;2*1H;/q-2;-1;;;+6/p-2/t18-,19?,20?,21?;;;;/m0..../s1.
What are the key properties of 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)?
1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) has a molecular weight of 485.38 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) is sourced from PubChem (CID 58634677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).