N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide

C58H88N2O4 — CID 122366564

IUPACN-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)N/N=C\c2c3ccccc3cc3ccccc23)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C58H88N2O4/c1-4-7-10-13-16-19-22-25-28-35-42-62-55-46-51(58(61)60-59-48-54-52-40-33-31-38-49(52)45-50-39-32-34-41-53(50)54)47-56(63-43-36-29-26-23-20-17-14-11-8-5-2)57(55)64-44-37-30-27-24-21-18-15-12-9-6-3/h31-34,38-41,45-48H,4-30,35-37,42-44H2,1-3H3,(H,60,61)/b59-48-
InChIKeyBSYULVWKUNLAFT-QYLBSCLUSA-N
MW877.35 g/mol
LogP17.66
Rot. Bonds39

About N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide

N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide (PubChem CID 122366564) has the molecular formula C58H88N2O4 and a molecular weight of 877.35 g/mol. Its IUPAC name is N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide
PubChem CID122366564
Molecular FormulaC58H88N2O4
Molecular Weight877.35 g/mol
Exact Mass876.67
IUPAC NameN-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)N/N=C\c2c3ccccc3cc3ccccc23)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C58H88N2O4/c1-4-7-10-13-16-19-22-25-28-35-42-62-55-46-51(58(61)60-59-48-54-52-40-33-31-38-49(52)45-50-39-32-34-41-53(50)54)47-56(63-43-36-29-26-23-20-17-14-11-8-5-2)57(55)64-44-37-30-27-24-21-18-15-12-9-6-3/h31-34,38-41,45-48H,4-30,35-37,42-44H2,1-3H3,(H,60,61)/b59-48-
InChIKeyBSYULVWKUNLAFT-QYLBSCLUSA-N
XLogP17.66
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.35
LogP ≤ 517.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 177489664
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-[(Z)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-iodobenzamide
CID 126027142
N-[(Z)-(2-heptoxyphenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524880
N-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]decanamide
CID 4142604
N-(anthracen-9-ylmethylideneamino)-4-hydroxybenzamide
CID 702160
N-[(Z)-anthracen-9-ylmethylideneamino]-3-hydroxybenzamide
CID 6016653
3,4,5-trihexoxy-N-pyren-1-ylbenzamide
CID 102104907
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(4-pentylphenoxy)acetamide
CID 5375690
N-[(Z)-(2-octoxyphenyl)methylideneamino]quinoline-2-carboxamide
CID 9499718
N-(anthracen-9-ylmethylideneamino)-2-(4-pentylphenoxy)acetamide
CID 609044
3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136906005

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide?
The IUPAC name of N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide (CID 122366564) is N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide.
What is the SMILES notation for N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide?
The canonical SMILES for N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide is CCCCCCCCCCCCOc1cc(C(=O)N/N=C\c2c3ccccc3cc3ccccc23)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide?
The InChIKey is BSYULVWKUNLAFT-QYLBSCLUSA-N. The full InChI is InChI=1S/C58H88N2O4/c1-4-7-10-13-16-19-22-25-28-35-42-62-55-46-51(58(61)60-59-48-54-52-40-33-31-38-49(52)45-50-39-32-34-41-53(50)54)47-56(63-43-36-29-26-23-20-17-14-11-8-5-2)57(55)64-44-37-30-27-24-21-18-15-12-9-6-3/h31-34,38-41,45-48H,4-30,35-37,42-44H2,1-3H3,(H,60,61)/b59-48-.
What are the key properties of N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide?
N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide has a molecular weight of 877.35 g/mol, XLogP of 17.66, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide is sourced from PubChem (CID 122366564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).