sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate

C107H214NNaO4S — CID 58922094

IUPACsodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate
SMILESCCCC(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)CC(CC)CC)CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC)CC(CC)C(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C107H215NO4S.Na/c1-29-55-92(52-24)67-93(53-25)68-99(66-91(50-22)51-23)74-102(73-98(64-89(46-18)47-19)65-90(48-20)49-21)77-104(79-105(54-26)106(109)108-107(27,28)80-113(110,111)112)78-103(75-100(69-94(56-81(30-2)31-3)57-82(32-4)33-5)70-95(58-83(34-6)35-7)59-84(36-8)37-9)76-101(71-96(60-85(38-10)39-11)61-86(40-12)41-13)72-97(62-87(42-14)43-15)63-88(44-16)45-17;/h81-105H,29-80H2,1-28H3,(H,108,109)(H,110,111,112);/q;+1/p-1
InChIKeyOOXUIDNEOCRFGZ-UHFFFAOYSA-M
MW1633.95 g/mol
LogP32.25
Rot. Bonds79

About sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate

sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate (PubChem CID 58922094) has the molecular formula C107H214NNaO4S and a molecular weight of 1633.95 g/mol. Its IUPAC name is sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate
PubChem CID58922094
Molecular FormulaC107H214NNaO4S
Molecular Weight1633.95 g/mol
Exact Mass1632.62
IUPAC Namesodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate
SMILESCCCC(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)CC(CC)CC)CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC)CC(CC)C(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C107H215NO4S.Na/c1-29-55-92(52-24)67-93(53-25)68-99(66-91(50-22)51-23)74-102(73-98(64-89(46-18)47-19)65-90(48-20)49-21)77-104(79-105(54-26)106(109)108-107(27,28)80-113(110,111)112)78-103(75-100(69-94(56-81(30-2)31-3)57-82(32-4)33-5)70-95(58-83(34-6)35-7)59-84(36-8)37-9)76-101(71-96(60-85(38-10)39-11)61-86(40-12)41-13)72-97(62-87(42-14)43-15)63-88(44-16)45-17;/h81-105H,29-80H2,1-28H3,(H,108,109)(H,110,111,112);/q;+1/p-1
InChIKeyOOXUIDNEOCRFGZ-UHFFFAOYSA-M
XLogP32.25
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds79
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001633.95
LogP ≤ 532.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate?
The IUPAC name of sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate (CID 58922094) is sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate.
What is the SMILES notation for sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate?
The canonical SMILES for sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate is CCCC(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)CC(CC)CC)CC(CC(CC(CC)CC)CC(CC)CC)CC(CC(CC)CC)CC(CC)CC)CC(CC)C(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate?
The InChIKey is OOXUIDNEOCRFGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C107H215NO4S.Na/c1-29-55-92(52-24)67-93(53-25)68-99(66-91(50-22)51-23)74-102(73-98(64-89(46-18)47-19)65-90(48-20)49-21)77-104(79-105(54-26)106(109)108-107(27,28)80-113(110,111)112)78-103(75-100(69-94(56-81(30-2)31-3)57-82(32-4)33-5)70-95(58-83(34-6)35-7)59-84(36-8)37-9)76-101(71-96(60-85(38-10)39-11)61-86(40-12)41-13)72-97(62-87(42-14)43-15)63-88(44-16)45-17;/h81-105H,29-80H2,1-28H3,(H,108,109)(H,110,111,112);/q;+1/p-1.
What are the key properties of sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate?
sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate has a molecular weight of 1633.95 g/mol, XLogP of 32.25, 79 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-2-[[2,10,12-triethyl-8-(2-ethylbutyl)-4-[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]-6-[4-ethyl-2-(2-ethylbutyl)hexyl]pentadecanoyl]amino]propane-1-sulfonate is sourced from PubChem (CID 58922094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).