carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane

C23H35Cl2N3SiTi-2 — CID 58634863

IUPACcarbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane
SMILESCCC1CC2C(c3ccccc3)=CC=NC2C1[Si](C)(C)N1CC[N-]CC1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C22H32N3Si.CH3.2ClH.Ti/c1-4-17-16-20-19(18-8-6-5-7-9-18)10-11-24-21(20)22(17)26(2,3)25-14-12-23-13-15-25;;;;/h5-11,17,20-22H,4,12-16H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyXABUSEBGEVSXAK-UHFFFAOYSA-L
MW500.41 g/mol
LogP6.66
Rot. Bonds4

About carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane

carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane (PubChem CID 58634863) has the molecular formula C23H35Cl2N3SiTi-2 and a molecular weight of 500.41 g/mol. Its IUPAC name is carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane.

Molecular Properties

Compound Namecarbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane
PubChem CID58634863
Molecular FormulaC23H35Cl2N3SiTi-2
Molecular Weight500.41 g/mol
Exact Mass499.15
IUPAC Namecarbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane
SMILESCCC1CC2C(c3ccccc3)=CC=NC2C1[Si](C)(C)N1CC[N-]CC1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C22H32N3Si.CH3.2ClH.Ti/c1-4-17-16-20-19(18-8-6-5-7-9-18)10-11-24-21(20)22(17)26(2,3)25-14-12-23-13-15-25;;;;/h5-11,17,20-22H,4,12-16H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyXABUSEBGEVSXAK-UHFFFAOYSA-L
XLogP6.66
TPSA29.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.66
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'}

Analyze carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane?
The IUPAC name of carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane (CID 58634863) is carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane.
What is the SMILES notation for carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane?
The canonical SMILES for carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane is CCC1CC2C(c3ccccc3)=CC=NC2C1[Si](C)(C)N1CC[N-]CC1.Cl[Ti]Cl.[CH3-].
What is the InChIKey of carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane?
The InChIKey is XABUSEBGEVSXAK-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N3Si.CH3.2ClH.Ti/c1-4-17-16-20-19(18-8-6-5-7-9-18)10-11-24-21(20)22(17)26(2,3)25-14-12-23-13-15-25;;;;/h5-11,17,20-22H,4,12-16H2,1-3H3;1H3;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane?
carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane has a molecular weight of 500.41 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane is sourced from PubChem (CID 58634863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).