(2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

C38H34N4O4S2 — CID 118733298

IUPAC(2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1c2ccccc2cc2ccccc12)=N\O)/C(Cc1c2ccccc2cc2ccccc12)=N\O
InChIInChI=1S/C38H34N4O4S2/c43-37(35(41-45)23-33-29-13-5-1-9-25(29)21-26-10-2-6-14-30(26)33)39-17-19-47-48-20-18-40-38(44)36(42-46)24-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34/h1-16,21-22,45-46H,17-20,23-24H2,(H,39,43)(H,40,44)/b41-35-,42-36-
InChIKeyYBHXFAKXCUQOBW-CSMBQKPMSA-N
MW674.85 g/mol
LogP7.36
Rot. Bonds13

About (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

(2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 118733298) has the molecular formula C38H34N4O4S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID118733298
Molecular FormulaC38H34N4O4S2
Molecular Weight674.85 g/mol
Exact Mass674.20
IUPAC Name(2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1c2ccccc2cc2ccccc12)=N\O)/C(Cc1c2ccccc2cc2ccccc12)=N\O
InChIInChI=1S/C38H34N4O4S2/c43-37(35(41-45)23-33-29-13-5-1-9-25(29)21-26-10-2-6-14-30(26)33)39-17-19-47-48-20-18-40-38(44)36(42-46)24-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34/h1-16,21-22,45-46H,17-20,23-24H2,(H,39,43)(H,40,44)/b41-35-,42-36-
InChIKeyYBHXFAKXCUQOBW-CSMBQKPMSA-N
XLogP7.36
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 118733298) is (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSCCNC(=O)/C(Cc1c2ccccc2cc2ccccc12)=N\O)/C(Cc1c2ccccc2cc2ccccc12)=N\O.
What is the InChIKey of (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is YBHXFAKXCUQOBW-CSMBQKPMSA-N. The full InChI is InChI=1S/C38H34N4O4S2/c43-37(35(41-45)23-33-29-13-5-1-9-25(29)21-26-10-2-6-14-30(26)33)39-17-19-47-48-20-18-40-38(44)36(42-46)24-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34/h1-16,21-22,45-46H,17-20,23-24H2,(H,39,43)(H,40,44)/b41-35-,42-36-.
What are the key properties of (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 674.85 g/mol, XLogP of 7.36, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-anthracen-9-yl-N-[2-[2-[[(2Z)-3-anthracen-9-yl-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 118733298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).