1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)

C34H48N2O4Ti+2 — CID 22836918

IUPAC1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)
SMILESC1CCC2C(C1)CCC2CCC1CCC2CCCCC21.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.[Ti+2]
InChIInChI=1S/C20H34.2C7H7NO2.Ti/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;2*8-6-3-1-5(2-4-6)7(9)10;/h15-20H,1-14H2;2*1-4H,8H2,(H,9,10);/q;;;+2
InChIKeyXUZRVCLMDNJYMM-UHFFFAOYSA-N
MW596.64 g/mol
LogP8.13
Rot. Bonds5

About 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)

1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+) (PubChem CID 22836918) has the molecular formula C34H48N2O4Ti+2 and a molecular weight of 596.64 g/mol. Its IUPAC name is 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+).

Molecular Properties

Compound Name1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)
PubChem CID22836918
Molecular FormulaC34H48N2O4Ti+2
Molecular Weight596.64 g/mol
Exact Mass596.31
IUPAC Name1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)
SMILESC1CCC2C(C1)CCC2CCC1CCC2CCCCC21.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.[Ti+2]
InChIInChI=1S/C20H34.2C7H7NO2.Ti/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;2*8-6-3-1-5(2-4-6)7(9)10;/h15-20H,1-14H2;2*1-4H,8H2,(H,9,10);/q;;;+2
InChIKeyXUZRVCLMDNJYMM-UHFFFAOYSA-N
XLogP8.13
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)?
The IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+) (CID 22836918) is 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+).
What is the SMILES notation for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)?
The canonical SMILES for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+) is C1CCC2C(C1)CCC2CCC1CCC2CCCCC21.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.[Ti+2].
What is the InChIKey of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)?
The InChIKey is XUZRVCLMDNJYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34.2C7H7NO2.Ti/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;2*8-6-3-1-5(2-4-6)7(9)10;/h15-20H,1-14H2;2*1-4H,8H2,(H,9,10);/q;;;+2.
What are the key properties of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+)?
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+) has a molecular weight of 596.64 g/mol, XLogP of 8.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(4-aminobenzoic acid);titanium(2+) is sourced from PubChem (CID 22836918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).