3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate

C22H45NO6S — CID 18348316

IUPAC3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate
SMILESCCCCCCCCCCCCC(O)(C(C)(C)C)C(C(=O)[O-])([N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C22H45NO6S/c1-8-9-10-11-12-13-14-15-16-17-18-21(26,20(2,3)4)22(19(24)25,23(5,6)7)30(27,28)29/h26H,8-18H2,1-7H3,(H-,24,25,27,28,29)
InChIKeyNDJHUDDQMGSHPL-UHFFFAOYSA-N
MW451.67 g/mol
LogP3.11
Rot. Bonds15

About 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate

3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate (PubChem CID 18348316) has the molecular formula C22H45NO6S and a molecular weight of 451.67 g/mol. Its IUPAC name is 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate.

Molecular Properties

Compound Name3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate
PubChem CID18348316
Molecular FormulaC22H45NO6S
Molecular Weight451.67 g/mol
Exact Mass451.30
IUPAC Name3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate
SMILESCCCCCCCCCCCCC(O)(C(C)(C)C)C(C(=O)[O-])([N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C22H45NO6S/c1-8-9-10-11-12-13-14-15-16-17-18-21(26,20(2,3)4)22(19(24)25,23(5,6)7)30(27,28)29/h26H,8-18H2,1-7H3,(H-,24,25,27,28,29)
InChIKeyNDJHUDDQMGSHPL-UHFFFAOYSA-N
XLogP3.11
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-octyl-2-sulfobutanedioate
CID 19931599
dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
2-hydroxyundecane-2-sulfonic acid
CID 24797633
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-hexyl-2-methylpentadecanoate
CID 57350898
3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
CID 88681960
lithium;sodium;2-tert-butyl-2-pentylpropanedioate
CID 139411371
magnesium 2-tert-butyl-2-undecylpropanedioate
CID 153423754
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766
2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate
CID 118353126
disodium;2,2,3-tris-decyl-3-sulfobutanedioate
CID 87093854

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate?
The IUPAC name of 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate (CID 18348316) is 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate.
What is the SMILES notation for 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate?
The canonical SMILES for 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate is CCCCCCCCCCCCC(O)(C(C)(C)C)C(C(=O)[O-])([N+](C)(C)C)S(=O)(=O)O.
What is the InChIKey of 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate?
The InChIKey is NDJHUDDQMGSHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO6S/c1-8-9-10-11-12-13-14-15-16-17-18-21(26,20(2,3)4)22(19(24)25,23(5,6)7)30(27,28)29/h26H,8-18H2,1-7H3,(H-,24,25,27,28,29).
What are the key properties of 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate?
3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate has a molecular weight of 451.67 g/mol, XLogP of 3.11, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate is sourced from PubChem (CID 18348316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).