N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride

C23H32Cl2NOTi- — CID 87584560

IUPACN,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride
SMILESCC(C)(C)CO.CN(C)CC1=C(c2[c-]c3ccccc3cc2)CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C18H18N.C5H12O.2ClH.Ti/c1-19(2)13-17-8-5-9-18(17)16-11-10-14-6-3-4-7-15(14)12-16;1-5(2,3)4-6;;;/h3-8,10-11H,9,13H2,1-2H3;6H,4H2,1-3H3;2*1H;/q-1;;;;
InChIKeyYCDNLYQTNNYIRJ-UHFFFAOYSA-N
MW457.29 g/mol
LogP5.78
Rot. Bonds3

About N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride

N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride (PubChem CID 87584560) has the molecular formula C23H32Cl2NOTi- and a molecular weight of 457.29 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride
PubChem CID87584560
Molecular FormulaC23H32Cl2NOTi-
Molecular Weight457.29 g/mol
Exact Mass456.13
IUPAC NameN,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride
SMILESCC(C)(C)CO.CN(C)CC1=C(c2[c-]c3ccccc3cc2)CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C18H18N.C5H12O.2ClH.Ti/c1-19(2)13-17-8-5-9-18(17)16-11-10-14-6-3-4-7-15(14)12-16;1-5(2,3)4-6;;;/h3-8,10-11H,9,13H2,1-2H3;6H,4H2,1-3H3;2*1H;/q-1;;;;
InChIKeyYCDNLYQTNNYIRJ-UHFFFAOYSA-N
XLogP5.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride 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 N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride?
The IUPAC name of N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride (CID 87584560) is N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride?
The canonical SMILES for N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride is CC(C)(C)CO.CN(C)CC1=C(c2[c-]c3ccccc3cc2)CC=C1.Cl.Cl.[Ti].
What is the InChIKey of N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride?
The InChIKey is YCDNLYQTNNYIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N.C5H12O.2ClH.Ti/c1-19(2)13-17-8-5-9-18(17)16-11-10-14-6-3-4-7-15(14)12-16;1-5(2,3)4-6;;;/h3-8,10-11H,9,13H2,1-2H3;6H,4H2,1-3H3;2*1H;/q-1;;;;.
What are the key properties of N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride?
N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride has a molecular weight of 457.29 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-(1H-naphthalen-1-id-2-yl)cyclopenta-1,4-dien-1-yl]methanamine;2,2-dimethylpropan-1-ol;titanium;dihydrochloride is sourced from PubChem (CID 87584560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).