4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium

C58H97N3O7Ti — CID 158541404

IUPAC4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium
SMILESC.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCc1ccncc1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)C=O)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccncc3)C2)c1.[Ti]
InChIInChI=1S/C22H30N2O.C16H22O2.C7H9N.4C3H8O.CH4.Ti/c1-17-5-3-7-21(13-17)25-22-8-4-6-20(14-22)18(2)15-24-16-19-9-11-23-12-10-19;1-12-5-3-7-15(9-12)18-16-8-4-6-14(10-16)13(2)11-17;1-2-7-3-5-8-6-4-7;4*1-3(2)4;;/h3,5,7,9-13,18,20,22,24H,4,6,8,14-16H2,1-2H3;3,5,7,9,11,13-14,16H,4,6,8,10H2,1-2H3;3-6H,2H2,1H3;4*3-4H,1-2H3;1H4;/t18?,20-,22+;13?,14-,16+;;;;;;;/m00......./s1
InChIKeyQQGSNECGODYGIR-GTGATQLOSA-N
MW996.29 g/mol
LogP12.35
Rot. Bonds12

About 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium

4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium (PubChem CID 158541404) has the molecular formula C58H97N3O7Ti and a molecular weight of 996.29 g/mol. Its IUPAC name is 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium.

Molecular Properties

Compound Name4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium
PubChem CID158541404
Molecular FormulaC58H97N3O7Ti
Molecular Weight996.29 g/mol
Exact Mass995.68
IUPAC Name4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium
SMILESC.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCc1ccncc1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)C=O)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccncc3)C2)c1.[Ti]
InChIInChI=1S/C22H30N2O.C16H22O2.C7H9N.4C3H8O.CH4.Ti/c1-17-5-3-7-21(13-17)25-22-8-4-6-20(14-22)18(2)15-24-16-19-9-11-23-12-10-19;1-12-5-3-7-15(9-12)18-16-8-4-6-14(10-16)13(2)11-17;1-2-7-3-5-8-6-4-7;4*1-3(2)4;;/h3,5,7,9-13,18,20,22,24H,4,6,8,14-16H2,1-2H3;3,5,7,9,11,13-14,16H,4,6,8,10H2,1-2H3;3-6H,2H2,1H3;4*3-4H,1-2H3;1H4;/t18?,20-,22+;13?,14-,16+;;;;;;;/m00......./s1
InChIKeyQQGSNECGODYGIR-GTGATQLOSA-N
XLogP12.35
TPSA154.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.29
LogP ≤ 512.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium?
The IUPAC name of 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium (CID 158541404) is 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium.
What is the SMILES notation for 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium?
The canonical SMILES for 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium is C.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCc1ccncc1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)C=O)C2)c1.Cc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccncc3)C2)c1.[Ti].
What is the InChIKey of 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium?
The InChIKey is QQGSNECGODYGIR-GTGATQLOSA-N. The full InChI is InChI=1S/C22H30N2O.C16H22O2.C7H9N.4C3H8O.CH4.Ti/c1-17-5-3-7-21(13-17)25-22-8-4-6-20(14-22)18(2)15-24-16-19-9-11-23-12-10-19;1-12-5-3-7-15(9-12)18-16-8-4-6-14(10-16)13(2)11-17;1-2-7-3-5-8-6-4-7;4*1-3(2)4;;/h3,5,7,9-13,18,20,22,24H,4,6,8,14-16H2,1-2H3;3,5,7,9,11,13-14,16H,4,6,8,10H2,1-2H3;3-6H,2H2,1H3;4*3-4H,1-2H3;1H4;/t18?,20-,22+;13?,14-,16+;;;;;;;/m00......./s1.
What are the key properties of 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium?
4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium has a molecular weight of 996.29 g/mol, XLogP of 12.35, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium is sourced from PubChem (CID 158541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).