hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate

C49H62N4O2 — CID 150111204

IUPAChexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(NC(c2ccccc2)c2ccc(N)cc2)cc(NC(c2ccccc2)c2ccc(N)cc2)c1
InChIInChI=1S/C49H62N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-34-55-49(54)42-35-45(52-47(38-22-17-15-18-23-38)40-26-30-43(50)31-27-40)37-46(36-42)53-48(39-24-19-16-20-25-39)41-28-32-44(51)33-29-41/h15-20,22-33,35-37,47-48,52-53H,2-14,21,34,50-51H2,1H3
InChIKeyDXHGHYCARYKIHE-UHFFFAOYSA-N
MW739.06 g/mol
LogP12.89
Rot. Bonds24

About hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate

hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate (PubChem CID 150111204) has the molecular formula C49H62N4O2 and a molecular weight of 739.06 g/mol. Its IUPAC name is hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate.

Molecular Properties

Compound Namehexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate
PubChem CID150111204
Molecular FormulaC49H62N4O2
Molecular Weight739.06 g/mol
Exact Mass738.49
IUPAC Namehexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(NC(c2ccccc2)c2ccc(N)cc2)cc(NC(c2ccccc2)c2ccc(N)cc2)c1
InChIInChI=1S/C49H62N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-34-55-49(54)42-35-45(52-47(38-22-17-15-18-23-38)40-26-30-43(50)31-27-40)37-46(36-42)53-48(39-24-19-16-20-25-39)41-28-32-44(51)33-29-41/h15-20,22-33,35-37,47-48,52-53H,2-14,21,34,50-51H2,1H3
InChIKeyDXHGHYCARYKIHE-UHFFFAOYSA-N
XLogP12.89
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.06
LogP ≤ 512.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 4-aminobenzoate
CID 66970570
hexyl benzoate
CID 23235
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
decyl 3,5-diaminobenzoate
CID 22501528
CID 162308343
CID 162308343
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
tetradecyl 3-aminobenzoate
CID 139931873

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate?
The IUPAC name of hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate (CID 150111204) is hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate.
What is the SMILES notation for hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate?
The canonical SMILES for hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate is CCCCCCCCCCCCCCCCOC(=O)c1cc(NC(c2ccccc2)c2ccc(N)cc2)cc(NC(c2ccccc2)c2ccc(N)cc2)c1.
What is the InChIKey of hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate?
The InChIKey is DXHGHYCARYKIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-34-55-49(54)42-35-45(52-47(38-22-17-15-18-23-38)40-26-30-43(50)31-27-40)37-46(36-42)53-48(39-24-19-16-20-25-39)41-28-32-44(51)33-29-41/h15-20,22-33,35-37,47-48,52-53H,2-14,21,34,50-51H2,1H3.
What are the key properties of hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate?
hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate has a molecular weight of 739.06 g/mol, XLogP of 12.89, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3,5-bis[[(4-aminophenyl)-phenylmethyl]amino]benzoate is sourced from PubChem (CID 150111204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).