4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol

C34H46N2O3 — CID 100918696

IUPAC4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol
SMILESNCCNCCCCCCCCCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C34H46N2O3/c35-24-26-36-25-10-8-6-4-2-1-3-5-7-9-11-33(27-12-18-30(37)19-13-27)34(28-14-20-31(38)21-15-28)29-16-22-32(39)23-17-29/h12-23,36-39H,1-11,24-26,35H2
InChIKeyFXXZYSRFZHFKGX-UHFFFAOYSA-N
MW530.75 g/mol
LogP7.60
Rot. Bonds18

About 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol

4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol (PubChem CID 100918696) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol.

Molecular Properties

Compound Name4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol
PubChem CID100918696
Molecular FormulaC34H46N2O3
Molecular Weight530.75 g/mol
Exact Mass530.35
IUPAC Name4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol
SMILESNCCNCCCCCCCCCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C34H46N2O3/c35-24-26-36-25-10-8-6-4-2-1-3-5-7-9-11-33(27-12-18-30(37)19-13-27)34(28-14-20-31(38)21-15-28)29-16-22-32(39)23-17-29/h12-23,36-39H,1-11,24-26,35H2
InChIKeyFXXZYSRFZHFKGX-UHFFFAOYSA-N
XLogP7.60
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 57.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol?
The IUPAC name of 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol (CID 100918696) is 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol.
What is the SMILES notation for 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol?
The canonical SMILES for 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol is NCCNCCCCCCCCCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol?
The InChIKey is FXXZYSRFZHFKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O3/c35-24-26-36-25-10-8-6-4-2-1-3-5-7-9-11-33(27-12-18-30(37)19-13-27)34(28-14-20-31(38)21-15-28)29-16-22-32(39)23-17-29/h12-23,36-39H,1-11,24-26,35H2.
What are the key properties of 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol?
4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol has a molecular weight of 530.75 g/mol, XLogP of 7.60, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol is sourced from PubChem (CID 100918696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).