N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide

C33H21IN2O6 — CID 89062106

IUPACN-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
SMILESCCC(=O)Nc1ccc(-c2ccc(NC(=O)CI)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C33H21IN2O6/c1-2-24(37)35-22-13-11-16(26-28(22)32(41)20-9-5-3-7-18(20)30(26)39)17-12-14-23(36-25(38)15-34)29-27(17)31(40)19-8-4-6-10-21(19)33(29)42/h3-14H,2,15H2,1H3,(H,35,37)(H,36,38)
InChIKeyDHQATIQMBDPRSK-UHFFFAOYSA-N
MW668.44 g/mol
LogP5.63
Rot. Bonds5

About N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide

N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide (PubChem CID 89062106) has the molecular formula C33H21IN2O6 and a molecular weight of 668.44 g/mol. Its IUPAC name is N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
PubChem CID89062106
Molecular FormulaC33H21IN2O6
Molecular Weight668.44 g/mol
Exact Mass668.04
IUPAC NameN-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
SMILESCCC(=O)Nc1ccc(-c2ccc(NC(=O)CI)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C33H21IN2O6/c1-2-24(37)35-22-13-11-16(26-28(22)32(41)20-9-5-3-7-18(20)30(26)39)17-12-14-23(36-25(38)15-34)29-27(17)31(40)19-8-4-6-10-21(19)33(29)42/h3-14H,2,15H2,1H3,(H,35,37)(H,36,38)
InChIKeyDHQATIQMBDPRSK-UHFFFAOYSA-N
XLogP5.63
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.44
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide?
The IUPAC name of N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide (CID 89062106) is N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide.
What is the SMILES notation for N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide?
The canonical SMILES for N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide is CCC(=O)Nc1ccc(-c2ccc(NC(=O)CI)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide?
The InChIKey is DHQATIQMBDPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21IN2O6/c1-2-24(37)35-22-13-11-16(26-28(22)32(41)20-9-5-3-7-18(20)30(26)39)17-12-14-23(36-25(38)15-34)29-27(17)31(40)19-8-4-6-10-21(19)33(29)42/h3-14H,2,15H2,1H3,(H,35,37)(H,36,38).
What are the key properties of N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide?
N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide has a molecular weight of 668.44 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide is sourced from PubChem (CID 89062106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).