sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate

C107H212NNaO4S — CID 58922097

IUPACsodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate
SMILESCCC(CC)CC(CC(CC)CC)CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC)CC1CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC(CC)CCCC(C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C107H213NO4S.Na/c1-28-81(29-2)55-94(56-82(30-3)31-4)68-100(69-95(57-83(32-5)33-6)58-84(34-7)35-8)74-103(75-101(70-96(59-85(36-9)37-10)60-86(38-11)39-12)71-97(61-87(40-13)41-14)62-88(42-15)43-16)77-104-76-102(72-98(63-89(44-17)45-18)64-90(46-19)47-20)73-99(65-91(48-21)49-22)67-93(51-24)66-92(50-23)53-52-54-105(78-104)80(25)106(109)108-107(26,27)79-113(110,111)112;/h80-105H,28-79H2,1-27H3,(H,108,109)(H,110,111,112);/q;+1/p-1
InChIKeyHNQKUGRXDTYBBK-UHFFFAOYSA-M
MW1631.93 g/mol
LogP31.86
Rot. Bonds67

About sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate

sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate (PubChem CID 58922097) has the molecular formula C107H212NNaO4S and a molecular weight of 1631.93 g/mol. Its IUPAC name is sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate
PubChem CID58922097
Molecular FormulaC107H212NNaO4S
Molecular Weight1631.93 g/mol
Exact Mass1630.60
IUPAC Namesodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate
SMILESCCC(CC)CC(CC(CC)CC)CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC)CC1CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC(CC)CCCC(C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C107H213NO4S.Na/c1-28-81(29-2)55-94(56-82(30-3)31-4)68-100(69-95(57-83(32-5)33-6)58-84(34-7)35-8)74-103(75-101(70-96(59-85(36-9)37-10)60-86(38-11)39-12)71-97(61-87(40-13)41-14)62-88(42-15)43-16)77-104-76-102(72-98(63-89(44-17)45-18)64-90(46-19)47-20)73-99(65-91(48-21)49-22)67-93(51-24)66-92(50-23)53-52-54-105(78-104)80(25)106(109)108-107(26,27)79-113(110,111)112;/h80-105H,28-79H2,1-27H3,(H,108,109)(H,110,111,112);/q;+1/p-1
InChIKeyHNQKUGRXDTYBBK-UHFFFAOYSA-M
XLogP31.86
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds67
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001631.93
LogP ≤ 531.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate?
The IUPAC name of sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate (CID 58922097) is sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate.
What is the SMILES notation for sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate?
The canonical SMILES for sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate is CCC(CC)CC(CC(CC)CC)CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC)CC1CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC(CC)CCCC(C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate?
The InChIKey is HNQKUGRXDTYBBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C107H213NO4S.Na/c1-28-81(29-2)55-94(56-82(30-3)31-4)68-100(69-95(57-83(32-5)33-6)58-84(34-7)35-8)74-103(75-101(70-96(59-85(36-9)37-10)60-86(38-11)39-12)71-97(61-87(40-13)41-14)62-88(42-15)43-16)77-104-76-102(72-98(63-89(44-17)45-18)64-90(46-19)47-20)73-99(65-91(48-21)49-22)67-93(51-24)66-92(50-23)53-52-54-105(78-104)80(25)106(109)108-107(26,27)79-113(110,111)112;/h80-105H,28-79H2,1-27H3,(H,108,109)(H,110,111,112);/q;+1/p-1.
What are the key properties of sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate?
sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate has a molecular weight of 1631.93 g/mol, XLogP of 31.86, 67 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[9,11-diethyl-7-(2-ethylbutyl)-3-[8-ethyl-6-(2-ethylbutyl)-2-[6-ethyl-4-(2-ethylbutyl)-2-[4-ethyl-2-(2-ethylbutyl)hexyl]octyl]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]decyl]-5-[4-ethyl-2-(2-ethylbutyl)hexyl]cyclotetradecyl]propanoylamino]-2-methylpropane-1-sulfonate is sourced from PubChem (CID 58922097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).