8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide

C38H38IN7O15S3 — CID 159354698

IUPAC8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide
SMILESCCI.O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1ccc2cccnc2c1O.O=S(=O)=O
InChIInChI=1S/C36H33N7O12S2.C2H5I.O3S/c44-31-23(8-7-20-4-1-9-37-28(20)31)34(47)40-12-15-43(16-13-41-35(48)24-18-26(56(50,51)52)21-5-2-10-38-29(21)32(24)45)17-14-42-36(49)25-19-27(57(53,54)55)22-6-3-11-39-30(22)33(25)46;1-2-3;1-4(2)3/h1-11,18-19,44-46H,12-17H2,(H,40,47)(H,41,48)(H,42,49)(H,50,51,52)(H,53,54,55);2H2,1H3;
InChIKeyLHTVGEKDBHXYCD-UHFFFAOYSA-N
MW1055.86 g/mol
LogP2.27
Rot. Bonds14

About 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide

8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide (PubChem CID 159354698) has the molecular formula C38H38IN7O15S3 and a molecular weight of 1055.86 g/mol. Its IUPAC name is 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide.

Molecular Properties

Compound Name8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide
PubChem CID159354698
Molecular FormulaC38H38IN7O15S3
Molecular Weight1055.86 g/mol
Exact Mass1055.06
IUPAC Name8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide
SMILESCCI.O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1ccc2cccnc2c1O.O=S(=O)=O
InChIInChI=1S/C36H33N7O12S2.C2H5I.O3S/c44-31-23(8-7-20-4-1-9-37-28(20)31)34(47)40-12-15-43(16-13-41-35(48)24-18-26(56(50,51)52)21-5-2-10-38-29(21)32(24)45)17-14-42-36(49)25-19-27(57(53,54)55)22-6-3-11-39-30(22)33(25)46;1-2-3;1-4(2)3/h1-11,18-19,44-46H,12-17H2,(H,40,47)(H,41,48)(H,42,49)(H,50,51,52)(H,53,54,55);2H2,1H3;
InChIKeyLHTVGEKDBHXYCD-UHFFFAOYSA-N
XLogP2.27
TPSA349.85 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.86
LogP ≤ 52.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide with MolForge

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Related Compounds

8-hydroxy-N-(4-phenylbutyl)quinoline-7-carboxamide;methane
CID 157185579
4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
CID 3709167
N-(3,3-diphenylpropyl)-8-hydroxyquinoline-7-carboxamide
CID 18372579
N-[2-(4-chlorophenyl)ethyl]-8-hydroxyquinoline-7-carboxamide
CID 18372521
copper;tetrakis(N-ethylethanamine);bis(8-hydroxy-5-sulfoquinoline-7-sulfonate)
CID 118855960
N-[3-(diethylamino)propyl]-8-sulfanylquinoline-7-carboxamide
CID 159612824
8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
CID 5468227
N-[2-(4-bromophenyl)ethyl]-8-hydroxyquinoline-7-carboxamide;methane
CID 159643443
8-hydroxy-N-(pyridin-2-ylmethyl)quinoline-7-carboxamide
CID 53302604
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]quinoline-7-carboxamide
CID 18372541
8-hydroxy-N-[7-[(8-hydroxyquinoline-7-carbonyl)amino]-4-[3-[(8-hydroxyquinoline-7-carbonyl)amino]propyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]heptyl]quinoline-7-carboxamide
CID 10419033
N-(5-fluoro-2-methylphenyl)-8-hydroxyquinoline-7-carboxamide
CID 18372561

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide?
The IUPAC name of 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide (CID 159354698) is 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide.
What is the SMILES notation for 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide?
The canonical SMILES for 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide is CCI.O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1ccc2cccnc2c1O.O=S(=O)=O.
What is the InChIKey of 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide?
The InChIKey is LHTVGEKDBHXYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O12S2.C2H5I.O3S/c44-31-23(8-7-20-4-1-9-37-28(20)31)34(47)40-12-15-43(16-13-41-35(48)24-18-26(56(50,51)52)21-5-2-10-38-29(21)32(24)45)17-14-42-36(49)25-19-27(57(53,54)55)22-6-3-11-39-30(22)33(25)46;1-2-3;1-4(2)3/h1-11,18-19,44-46H,12-17H2,(H,40,47)(H,41,48)(H,42,49)(H,50,51,52)(H,53,54,55);2H2,1H3;.
What are the key properties of 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide?
8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide has a molecular weight of 1055.86 g/mol, XLogP of 2.27, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide is sourced from PubChem (CID 159354698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).