3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium

C29H35Br2N7O7+2 — CID 172928354

IUPAC3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc2[nH]c(N)[nH+]c2-c2cc(O)c3[nH]cc(O)c(=O)c3c2O)cc1Br
InChIInChI=1S/C29H33Br2N7O7/c1-38(2,3)7-4-8-45-27-16(30)9-14(10-17(27)31)11-19(37-44)28(43)33-6-5-18-23(36-29(32)35-18)15-12-20(39)24-22(25(15)41)26(42)21(40)13-34-24/h9-10,12-13H,4-8,11H2,1-3H3,(H8-,32,33,34,35,36,37,39,40,41,42,43,44)/p+2
InChIKeyVRQBECPDCZNQAN-UHFFFAOYSA-P
MW753.45 g/mol
LogP2.77
Rot. Bonds12

About 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium

3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium (PubChem CID 172928354) has the molecular formula C29H35Br2N7O7+2 and a molecular weight of 753.45 g/mol. Its IUPAC name is 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
PubChem CID172928354
Molecular FormulaC29H35Br2N7O7+2
Molecular Weight753.45 g/mol
Exact Mass751.10
IUPAC Name3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc2[nH]c(N)[nH+]c2-c2cc(O)c3[nH]cc(O)c(=O)c3c2O)cc1Br
InChIInChI=1S/C29H33Br2N7O7/c1-38(2,3)7-4-8-45-27-16(30)9-14(10-17(27)31)11-19(37-44)28(43)33-6-5-18-23(36-29(32)35-18)15-12-20(39)24-22(25(15)41)26(42)21(40)13-34-24/h9-10,12-13H,4-8,11H2,1-3H3,(H8-,32,33,34,35,36,37,39,40,41,42,43,44)/p+2
InChIKeyVRQBECPDCZNQAN-UHFFFAOYSA-P
XLogP2.77
TPSA220.42 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.45
LogP ≤ 52.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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'}

Analyze 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium with MolForge

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Related Compounds

3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
CID 23427399
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11635621
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
CID 127039321
(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
CID 10076080
N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 162856849
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 11592301
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
CID 85154864
(2Z)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 45265804
(2E)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11650000
3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide
CID 72656552
methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate
CID 10985336
(2E)-3-[3-bromo-5-[2,6-dibromo-4-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]phenoxy]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 11829144

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium?
The IUPAC name of 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium (CID 172928354) is 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium is C[N+](C)(C)CCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc2[nH]c(N)[nH+]c2-c2cc(O)c3[nH]cc(O)c(=O)c3c2O)cc1Br.
What is the InChIKey of 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium?
The InChIKey is VRQBECPDCZNQAN-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H33Br2N7O7/c1-38(2,3)7-4-8-45-27-16(30)9-14(10-17(27)31)11-19(37-44)28(43)33-6-5-18-23(36-29(32)35-18)15-12-20(39)24-22(25(15)41)26(42)21(40)13-34-24/h9-10,12-13H,4-8,11H2,1-3H3,(H8-,32,33,34,35,36,37,39,40,41,42,43,44)/p+2.
What are the key properties of 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium?
3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium has a molecular weight of 753.45 g/mol, XLogP of 2.77, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E)-3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-3-ium-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium is sourced from PubChem (CID 172928354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).