N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide

C60H107N3O4 — CID 59397677

IUPACN-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)Nc2cc(N)cc(N)c2)cc(OCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H107N3O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-66-58-49-53(60(64)63-56-51-54(61)50-55(62)52-56)48-57(65-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59(58)67-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-52H,4-47,61-62H2,1-3H3,(H,63,64)
InChIKeyYWOOIUHXMUGTLV-UHFFFAOYSA-N
MW934.53 g/mol
LogP19.29
Rot. Bonds49

About N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide

N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide (PubChem CID 59397677) has the molecular formula C60H107N3O4 and a molecular weight of 934.53 g/mol. Its IUPAC name is N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide.

Molecular Properties

Compound NameN-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
PubChem CID59397677
Molecular FormulaC60H107N3O4
Molecular Weight934.53 g/mol
Exact Mass933.83
IUPAC NameN-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)Nc2cc(N)cc(N)c2)cc(OCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H107N3O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-66-58-49-53(60(64)63-56-51-54(61)50-55(62)52-56)48-57(65-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59(58)67-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-52H,4-47,61-62H2,1-3H3,(H,63,64)
InChIKeyYWOOIUHXMUGTLV-UHFFFAOYSA-N
XLogP19.29
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.53
LogP ≤ 519.29
H-Bond Donors ≤ 53
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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide?
The IUPAC name of N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide (CID 59397677) is N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide.
What is the SMILES notation for N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide?
The canonical SMILES for N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide is CCCCCCCCCCCCCCCCOc1cc(C(=O)Nc2cc(N)cc(N)c2)cc(OCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide?
The InChIKey is YWOOIUHXMUGTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H107N3O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-66-58-49-53(60(64)63-56-51-54(61)50-55(62)52-56)48-57(65-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59(58)67-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-52H,4-47,61-62H2,1-3H3,(H,63,64).
What are the key properties of N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide?
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide has a molecular weight of 934.53 g/mol, XLogP of 19.29, 49 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide is sourced from PubChem (CID 59397677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).