2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid

C107H213NO4S — CID 58850920

IUPAC2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid
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)CC1(C(=O)NC(C)(C)CS(=O)(=O)O)CC1
InChIInChI=1S/C107H213NO4S/c1-28-53-92(51-24)67-93(52-25)68-99(66-91(49-22)50-23)74-102(73-98(64-89(45-18)46-19)65-90(47-20)48-21)77-104(79-107(54-55-107)105(109)108-106(26,27)80-113(110,111)112)78-103(75-100(69-94(56-81(29-2)30-3)57-82(31-4)32-5)70-95(58-83(33-6)34-7)59-84(35-8)36-9)76-101(71-96(60-85(37-10)38-11)61-86(39-12)40-13)72-97(62-87(41-14)42-15)63-88(43-16)44-17/h81-104H,28-80H2,1-27H3,(H,108,109)(H,110,111,112)
InChIKeyKCDMBOUVJCZBCY-UHFFFAOYSA-N
MW1609.95 g/mol
LogP35.34
Rot. Bonds78

About 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid

2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid (PubChem CID 58850920) has the molecular formula C107H213NO4S and a molecular weight of 1609.95 g/mol. Its IUPAC name is 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid
PubChem CID58850920
Molecular FormulaC107H213NO4S
Molecular Weight1609.95 g/mol
Exact Mass1608.62
IUPAC Name2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid
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)CC1(C(=O)NC(C)(C)CS(=O)(=O)O)CC1
InChIInChI=1S/C107H213NO4S/c1-28-53-92(51-24)67-93(52-25)68-99(66-91(49-22)50-23)74-102(73-98(64-89(45-18)46-19)65-90(47-20)48-21)77-104(79-107(54-55-107)105(109)108-106(26,27)80-113(110,111)112)78-103(75-100(69-94(56-81(29-2)30-3)57-82(31-4)32-5)70-95(58-83(33-6)34-7)59-84(35-8)36-9)76-101(71-96(60-85(37-10)38-11)61-86(39-12)40-13)72-97(62-87(41-14)42-15)63-88(43-16)44-17/h81-104H,28-80H2,1-27H3,(H,108,109)(H,110,111,112)
InChIKeyKCDMBOUVJCZBCY-UHFFFAOYSA-N
XLogP35.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds78
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001609.95
LogP ≤ 535.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid (CID 58850920) is 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid 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)CC1(C(=O)NC(C)(C)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is KCDMBOUVJCZBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H213NO4S/c1-28-53-92(51-24)67-93(52-25)68-99(66-91(49-22)50-23)74-102(73-98(64-89(45-18)46-19)65-90(47-20)48-21)77-104(79-107(54-55-107)105(109)108-106(26,27)80-113(110,111)112)78-103(75-100(69-94(56-81(29-2)30-3)57-82(31-4)32-5)70-95(58-83(33-6)34-7)59-84(35-8)36-9)76-101(71-96(60-85(37-10)38-11)61-86(39-12)40-13)72-97(62-87(41-14)42-15)63-88(43-16)44-17/h81-104H,28-80H2,1-27H3,(H,108,109)(H,110,111,112).
What are the key properties of 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid?
2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 1609.95 g/mol, XLogP of 35.34, 78 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[8,10-diethyl-6-(2-ethylbutyl)-2-[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]-4-[4-ethyl-2-(2-ethylbutyl)hexyl]tridecyl]cyclopropanecarbonyl]amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 58850920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).