(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium

C25H28Br2N3O9S2+ — CID 59770968

IUPAC(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium
SMILESO=C(CN(CCCSOOO)c1ccc2ccccc2c1)N/[N+](=C/c1cc(Br)c(O)c(Br)c1O)CCCSOOO
InChIInChI=1S/C25H27Br2N3O9S2/c26-21-14-19(24(32)23(27)25(21)33)15-30(10-4-12-41-39-37-35)28-22(31)16-29(9-3-11-40-38-36-34)20-8-7-17-5-1-2-6-18(17)13-20/h1-2,5-8,13-15H,3-4,9-12,16H2,(H4,28,31,32,33,34,35)/p+1
InChIKeyDHNARMNYVRXOHZ-UHFFFAOYSA-O
MW738.45 g/mol
LogP5.66
Rot. Bonds17

About (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium

(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium (PubChem CID 59770968) has the molecular formula C25H28Br2N3O9S2+ and a molecular weight of 738.45 g/mol. Its IUPAC name is (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium.

Molecular Properties

Compound Name(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium
PubChem CID59770968
Molecular FormulaC25H28Br2N3O9S2+
Molecular Weight738.45 g/mol
Exact Mass735.96
IUPAC Name(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium
SMILESO=C(CN(CCCSOOO)c1ccc2ccccc2c1)N/[N+](=C/c1cc(Br)c(O)c(Br)c1O)CCCSOOO
InChIInChI=1S/C25H27Br2N3O9S2/c26-21-14-19(24(32)23(27)25(21)33)15-30(10-4-12-41-39-37-35)28-22(31)16-29(9-3-11-40-38-36-34)20-8-7-17-5-1-2-6-18(17)13-20/h1-2,5-8,13-15H,3-4,9-12,16H2,(H4,28,31,32,33,34,35)/p+1
InChIKeyDHNARMNYVRXOHZ-UHFFFAOYSA-O
XLogP5.66
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.45
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium?
The IUPAC name of (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium (CID 59770968) is (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium.
What is the SMILES notation for (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium?
The canonical SMILES for (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium is O=C(CN(CCCSOOO)c1ccc2ccccc2c1)N/[N+](=C/c1cc(Br)c(O)c(Br)c1O)CCCSOOO.
What is the InChIKey of (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium?
The InChIKey is DHNARMNYVRXOHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27Br2N3O9S2/c26-21-14-19(24(32)23(27)25(21)33)15-30(10-4-12-41-39-37-35)28-22(31)16-29(9-3-11-40-38-36-34)20-8-7-17-5-1-2-6-18(17)13-20/h1-2,5-8,13-15H,3-4,9-12,16H2,(H4,28,31,32,33,34,35)/p+1.
What are the key properties of (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium?
(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium has a molecular weight of 738.45 g/mol, XLogP of 5.66, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene-[[2-[naphthalen-2-yl-[3-(trioxidanylsulfanyl)propyl]amino]acetyl]amino]-[3-(trioxidanylsulfanyl)propyl]azanium is sourced from PubChem (CID 59770968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).