iodo 6,10,14-trimethylpentadecyl sulfate

C18H37IO4S — CID 118398305

IUPACiodo 6,10,14-trimethylpentadecyl sulfate
SMILESCC(C)CCCC(C)CCCC(C)CCCCCOS(=O)(=O)OI
InChIInChI=1S/C18H37IO4S/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-5-7-15-22-24(20,21)23-19/h16-18H,5-15H2,1-4H3
InChIKeyZWBCHEQALGRMCN-UHFFFAOYSA-N
MW476.46 g/mol
LogP6.44
Rot. Bonds16

About iodo 6,10,14-trimethylpentadecyl sulfate

iodo 6,10,14-trimethylpentadecyl sulfate (PubChem CID 118398305) has the molecular formula C18H37IO4S and a molecular weight of 476.46 g/mol. Its IUPAC name is iodo 6,10,14-trimethylpentadecyl sulfate.

Molecular Properties

Compound Nameiodo 6,10,14-trimethylpentadecyl sulfate
PubChem CID118398305
Molecular FormulaC18H37IO4S
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC Nameiodo 6,10,14-trimethylpentadecyl sulfate
SMILESCC(C)CCCC(C)CCCC(C)CCCCCOS(=O)(=O)OI
InChIInChI=1S/C18H37IO4S/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-5-7-15-22-24(20,21)23-19/h16-18H,5-15H2,1-4H3
InChIKeyZWBCHEQALGRMCN-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(7-methyldodecyl) sulfate
CID 140502369
6-methylheptyl methanesulfonate
CID 59379076
10-methylundecyl sulfamate
CID 175528818
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
3,7-dimethyloctyl methanesulfonate
CID 77230634
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
1-methoxy-3,10-dimethylundecane
CID 154134706
[(2R)-2,6-dimethylheptyl] sulfate
CID 44575331
2,6,10-trimethyldocosane
CID 175986851

Frequently Asked Questions

What is the IUPAC name of iodo 6,10,14-trimethylpentadecyl sulfate?
The IUPAC name of iodo 6,10,14-trimethylpentadecyl sulfate (CID 118398305) is iodo 6,10,14-trimethylpentadecyl sulfate.
What is the SMILES notation for iodo 6,10,14-trimethylpentadecyl sulfate?
The canonical SMILES for iodo 6,10,14-trimethylpentadecyl sulfate is CC(C)CCCC(C)CCCC(C)CCCCCOS(=O)(=O)OI.
What is the InChIKey of iodo 6,10,14-trimethylpentadecyl sulfate?
The InChIKey is ZWBCHEQALGRMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37IO4S/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-5-7-15-22-24(20,21)23-19/h16-18H,5-15H2,1-4H3.
What are the key properties of iodo 6,10,14-trimethylpentadecyl sulfate?
iodo 6,10,14-trimethylpentadecyl sulfate has a molecular weight of 476.46 g/mol, XLogP of 6.44, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 6,10,14-trimethylpentadecyl sulfate is sourced from PubChem (CID 118398305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).