bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine

C24H35N6O3Ti — CID 87933335

IUPACbis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine
SMILESNCCNc1cc[c-]cc1.NCCNc1ccc(O)cc1.NCCNc1ccc(O)cc1.O=[Ti+]
InChIInChI=1S/2C8H12N2O.C8H11N2.O.Ti/c2*9-5-6-10-7-1-3-8(11)4-2-7;9-6-7-10-8-4-2-1-3-5-8;;/h2*1-4,10-11H,5-6,9H2;2-5,10H,6-7,9H2;;/q;;-1;;+1
InChIKeyQXGVBEDZCSVHGW-UHFFFAOYSA-N
MW503.45 g/mol
LogP2.26
Rot. Bonds9

About bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine

bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine (PubChem CID 87933335) has the molecular formula C24H35N6O3Ti and a molecular weight of 503.45 g/mol. Its IUPAC name is bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine.

Molecular Properties

Compound Namebis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine
PubChem CID87933335
Molecular FormulaC24H35N6O3Ti
Molecular Weight503.45 g/mol
Exact Mass503.23
IUPAC Namebis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine
SMILESNCCNc1cc[c-]cc1.NCCNc1ccc(O)cc1.NCCNc1ccc(O)cc1.O=[Ti+]
InChIInChI=1S/2C8H12N2O.C8H11N2.O.Ti/c2*9-5-6-10-7-1-3-8(11)4-2-7;9-6-7-10-8-4-2-1-3-5-8;;/h2*1-4,10-11H,5-6,9H2;2-5,10H,6-7,9H2;;/q;;-1;;+1
InChIKeyQXGVBEDZCSVHGW-UHFFFAOYSA-N
XLogP2.26
TPSA171.68 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 52.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine?
The IUPAC name of bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine (CID 87933335) is bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine.
What is the SMILES notation for bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine?
The canonical SMILES for bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine is NCCNc1cc[c-]cc1.NCCNc1ccc(O)cc1.NCCNc1ccc(O)cc1.O=[Ti+].
What is the InChIKey of bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine?
The InChIKey is QXGVBEDZCSVHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12N2O.C8H11N2.O.Ti/c2*9-5-6-10-7-1-3-8(11)4-2-7;9-6-7-10-8-4-2-1-3-5-8;;/h2*1-4,10-11H,5-6,9H2;2-5,10H,6-7,9H2;;/q;;-1;;+1.
What are the key properties of bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine?
bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine has a molecular weight of 503.45 g/mol, XLogP of 2.26, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-aminoethylamino)phenol);oxotitanium(1+);N'-phenylethane-1,2-diamine is sourced from PubChem (CID 87933335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).