CID 135085077

C18H19N2Ti+ — CID 135085077

IUPAC—
SMILESC1=Cc2ccccc2[N]1.[CH3-].[CH3-].[CH]1C=c2ccccc2=[NH+]1.[Ti+2]
InChIInChI=1S/C8H7N.C8H6N.2CH3.Ti/c2*1-2-4-8-7(3-1)5-6-9-8;;;/h1-6,9H;1-6H;2*1H3;/q+1;;2*-1;+2
InChIKeyATAGDNLVLKTEJE-UHFFFAOYSA-N
MW311.23 g/mol
LogP1.15
Rot. Bonds

About CID 135085077

CID 135085077 (PubChem CID 135085077) has the molecular formula C18H19N2Ti+ and a molecular weight of 311.23 g/mol.

Molecular Properties

Compound NameCID 135085077
PubChem CID135085077
Molecular FormulaC18H19N2Ti+
Molecular Weight311.23 g/mol
Exact Mass311.10
IUPAC Name—
SMILESC1=Cc2ccccc2[N]1.[CH3-].[CH3-].[CH]1C=c2ccccc2=[NH+]1.[Ti+2]
InChIInChI=1S/C8H7N.C8H6N.2CH3.Ti/c2*1-2-4-8-7(3-1)5-6-9-8;;;/h1-6,9H;1-6H;2*1H3;/q+1;;2*-1;+2
InChIKeyATAGDNLVLKTEJE-UHFFFAOYSA-N
XLogP1.15
TPSA28.07 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 135085077 with MolForge

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

Launch Full Analysis

Related Compounds

(4Z,6Z)-1,2-benzodiazonin-3-one
CID 140836179
3-benzylidene-1,2-benzodiazepine
CID 150602343
(3Z,5Z)-1-benzazocine;hydrochloride
CID 19012256
azane;1-benzazocine
CID 172688974
3-iodo-3-methyl-1,2-benzodiazepine
CID 143248631
benzo[c][1,6]benzodiazocine
CID 609910
chromeno[3,2-c]diazepine
CID 155923318
(6E)-1,4-benzodiazonin-3-one
CID 67868082
CID 91232918
CID 91232918
2,5-diazabicyclo[5.4.0]undeca-1(11),2,3,5,7,9-hexaene
CID 137465068
2-azatricyclo[7.4.0.03,5]trideca-1(13),2,5,7,9,11-hexaen-6-amine
CID 70598379
azanylidyneoxidanium;bicyclo[4.2.0]octa-1,3,5,7-tetraene;carbon monoxide;iron
CID 134900349

Frequently Asked Questions

What is the IUPAC name of CID 135085077?
The IUPAC name of CID 135085077 (CID 135085077) is not available.
What is the SMILES notation for CID 135085077?
The canonical SMILES for CID 135085077 is C1=Cc2ccccc2[N]1.[CH3-].[CH3-].[CH]1C=c2ccccc2=[NH+]1.[Ti+2].
What is the InChIKey of CID 135085077?
The InChIKey is ATAGDNLVLKTEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6N.2CH3.Ti/c2*1-2-4-8-7(3-1)5-6-9-8;;;/h1-6,9H;1-6H;2*1H3;/q+1;;2*-1;+2.
What are the key properties of CID 135085077?
CID 135085077 has a molecular weight of 311.23 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135085077 is sourced from PubChem (CID 135085077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).