[4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium

C58H92IN4O11+ — CID 158876485

IUPAC[4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium
SMILESC=CC(=O)OCCOC(=O)CCCCCCCNC(=O)N(CCCCCCNC(=O)OC(CCCCCCCCCCCC)COc1ccc([I+]c2ccccc2)cc1)C(=O)NCCCCCCCC(=O)OCC
InChIInChI=1S/C58H91IN4O11/c1-4-7-8-9-10-11-12-13-16-26-35-52(48-73-51-40-38-50(39-41-51)59-49-33-24-23-25-34-49)74-58(69)62-44-31-21-22-32-45-63(56(67)60-42-29-19-14-17-27-36-54(65)70-6-3)57(68)61-43-30-20-15-18-28-37-55(66)72-47-46-71-53(64)5-2/h5,23-25,33-34,38-41,52H,2,4,6-22,26-32,35-37,42-48H2,1,3H3,(H2-,60,61,62,67,68,69)/p+1
InChIKeyNLCPKQCVRKLFFW-UHFFFAOYSA-O
MW1148.29 g/mol
LogP9.40
Rot. Bonds45

About [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium

[4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium (PubChem CID 158876485) has the molecular formula C58H92IN4O11+ and a molecular weight of 1148.29 g/mol. Its IUPAC name is [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium.

Molecular Properties

Compound Name[4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium
PubChem CID158876485
Molecular FormulaC58H92IN4O11+
Molecular Weight1148.29 g/mol
Exact Mass1147.58
IUPAC Name[4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium
SMILESC=CC(=O)OCCOC(=O)CCCCCCCNC(=O)N(CCCCCCNC(=O)OC(CCCCCCCCCCCC)COc1ccc([I+]c2ccccc2)cc1)C(=O)NCCCCCCCC(=O)OCC
InChIInChI=1S/C58H91IN4O11/c1-4-7-8-9-10-11-12-13-16-26-35-52(48-73-51-40-38-50(39-41-51)59-49-33-24-23-25-34-49)74-58(69)62-44-31-21-22-32-45-63(56(67)60-42-29-19-14-17-27-36-54(65)70-6-3)57(68)61-43-30-20-15-18-28-37-55(66)72-47-46-71-53(64)5-2/h5,23-25,33-34,38-41,52H,2,4,6-22,26-32,35-37,42-48H2,1,3H3,(H2-,60,61,62,67,68,69)/p+1
InChIKeyNLCPKQCVRKLFFW-UHFFFAOYSA-O
XLogP9.40
TPSA187.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.29
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium with MolForge

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Related Compounds

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide
CID 157482785
2-(1-phenoxyundecan-2-yloxy)ethyl prop-2-enoate
CID 69414913
(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
CID 159802316
2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291285
phthalic acid;2-prop-2-enoyloxyethyl octadecanoate
CID 159282243
[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159786744
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 20-[2-[[10,11-dioctyl-20-oxo-20-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]icosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 159155894
[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 58570115
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-phenoxyethyl pentadecanoate
CID 21424175
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium?
The IUPAC name of [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium (CID 158876485) is [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium.
What is the SMILES notation for [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium?
The canonical SMILES for [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium is C=CC(=O)OCCOC(=O)CCCCCCCNC(=O)N(CCCCCCNC(=O)OC(CCCCCCCCCCCC)COc1ccc([I+]c2ccccc2)cc1)C(=O)NCCCCCCCC(=O)OCC.
What is the InChIKey of [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium?
The InChIKey is NLCPKQCVRKLFFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H91IN4O11/c1-4-7-8-9-10-11-12-13-16-26-35-52(48-73-51-40-38-50(39-41-51)59-49-33-24-23-25-34-49)74-58(69)62-44-31-21-22-32-45-63(56(67)60-42-29-19-14-17-27-36-54(65)70-6-3)57(68)61-43-30-20-15-18-28-37-55(66)72-47-46-71-53(64)5-2/h5,23-25,33-34,38-41,52H,2,4,6-22,26-32,35-37,42-48H2,1,3H3,(H2-,60,61,62,67,68,69)/p+1.
What are the key properties of [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium?
[4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium has a molecular weight of 1148.29 g/mol, XLogP of 9.40, 45 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[(8-ethoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium is sourced from PubChem (CID 158876485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).