3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide

C32H44Br4N6O6 — CID 162875481

IUPAC3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide
SMILESCOc1c(Br)cc(CC(=NO)C(=O)NCCCN(C)CCCCN(C)CCCNC(=O)C(Cc2cc(Br)c(OC)c(Br)c2)=NO)cc1Br
InChIInChI=1S/C32H44Br4N6O6/c1-41(13-7-9-37-31(43)27(39-45)19-21-15-23(33)29(47-3)24(34)16-21)11-5-6-12-42(2)14-8-10-38-32(44)28(40-46)20-22-17-25(35)30(48-4)26(36)18-22/h15-18,45-46H,5-14,19-20H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyHXWPTNCBCMHDQJ-UHFFFAOYSA-N
MW928.36 g/mol
LogP5.86
Rot. Bonds21

About 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide

3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide (PubChem CID 162875481) has the molecular formula C32H44Br4N6O6 and a molecular weight of 928.36 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide
PubChem CID162875481
Molecular FormulaC32H44Br4N6O6
Molecular Weight928.36 g/mol
Exact Mass924.01
IUPAC Name3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide
SMILESCOc1c(Br)cc(CC(=NO)C(=O)NCCCN(C)CCCCN(C)CCCNC(=O)C(Cc2cc(Br)c(OC)c(Br)c2)=NO)cc1Br
InChIInChI=1S/C32H44Br4N6O6/c1-41(13-7-9-37-31(43)27(39-45)19-21-15-23(33)29(47-3)24(34)16-21)11-5-6-12-42(2)14-8-10-38-32(44)28(40-46)20-22-17-25(35)30(48-4)26(36)18-22/h15-18,45-46H,5-14,19-20H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyHXWPTNCBCMHDQJ-UHFFFAOYSA-N
XLogP5.86
TPSA148.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.36
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide?
The IUPAC name of 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide (CID 162875481) is 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide?
The canonical SMILES for 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide is COc1c(Br)cc(CC(=NO)C(=O)NCCCN(C)CCCCN(C)CCCNC(=O)C(Cc2cc(Br)c(OC)c(Br)c2)=NO)cc1Br.
What is the InChIKey of 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide?
The InChIKey is HXWPTNCBCMHDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Br4N6O6/c1-41(13-7-9-37-31(43)27(39-45)19-21-15-23(33)29(47-3)24(34)16-21)11-5-6-12-42(2)14-8-10-38-32(44)28(40-46)20-22-17-25(35)30(48-4)26(36)18-22/h15-18,45-46H,5-14,19-20H2,1-4H3,(H,37,43)(H,38,44).
What are the key properties of 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide?
3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide has a molecular weight of 928.36 g/mol, XLogP of 5.86, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 162875481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).