bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid

C32H72N2O8S — CID 175039128

IUPACbis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid
SMILESCCCCCCCCCCCCN(C)CCC(O)O.CCCCCCCCCCCCN(C)CCC(O)O.O=S(=O)(O)O
InChIInChI=1S/2C16H35NO2.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16(18)19;1-5(2,3)4/h2*16,18-19H,3-15H2,1-2H3;(H2,1,2,3,4)
InChIKeyPRIZPBZROWNGBJ-UHFFFAOYSA-N
MW645.00 g/mol
LogP6.43
Rot. Bonds28

About bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid

bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid (PubChem CID 175039128) has the molecular formula C32H72N2O8S and a molecular weight of 645.00 g/mol. Its IUPAC name is bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid.

Molecular Properties

Compound Namebis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid
PubChem CID175039128
Molecular FormulaC32H72N2O8S
Molecular Weight645.00 g/mol
Exact Mass644.50
IUPAC Namebis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid
SMILESCCCCCCCCCCCCN(C)CCC(O)O.CCCCCCCCCCCCN(C)CCC(O)O.O=S(=O)(O)O
InChIInChI=1S/2C16H35NO2.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16(18)19;1-5(2,3)4/h2*16,18-19H,3-15H2,1-2H3;(H2,1,2,3,4)
InChIKeyPRIZPBZROWNGBJ-UHFFFAOYSA-N
XLogP6.43
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.00
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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3-[methyl(octyl)amino]propane-1-sulfonic acid
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bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
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N-hexyl-N-methyldodecan-1-amine
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N-dodecyl-N-methyldodecan-1-amine;tetradecane
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N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
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CID 19772875

Frequently Asked Questions

What is the IUPAC name of bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid?
The IUPAC name of bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid (CID 175039128) is bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid.
What is the SMILES notation for bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid?
The canonical SMILES for bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid is CCCCCCCCCCCCN(C)CCC(O)O.CCCCCCCCCCCCN(C)CCC(O)O.O=S(=O)(O)O.
What is the InChIKey of bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid?
The InChIKey is PRIZPBZROWNGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H35NO2.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16(18)19;1-5(2,3)4/h2*16,18-19H,3-15H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid?
bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid has a molecular weight of 645.00 g/mol, XLogP of 6.43, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid is sourced from PubChem (CID 175039128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).