bis(3,3-dimethylpentadecan-1-amine);sulfuric acid

C34H76N2O4S — CID 173074219

IUPACbis(3,3-dimethylpentadecan-1-amine);sulfuric acid
SMILESCCCCCCCCCCCCC(C)(C)CCN.CCCCCCCCCCCCC(C)(C)CCN.O=S(=O)(O)O
InChIInChI=1S/2C17H37N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-18;1-5(2,3)4/h2*4-16,18H2,1-3H3;(H2,1,2,3,4)
InChIKeyRKOYQHOLXDMEOS-UHFFFAOYSA-N
MW609.06 g/mol
LogP10.69
Rot. Bonds26

About bis(3,3-dimethylpentadecan-1-amine);sulfuric acid

bis(3,3-dimethylpentadecan-1-amine);sulfuric acid (PubChem CID 173074219) has the molecular formula C34H76N2O4S and a molecular weight of 609.06 g/mol. Its IUPAC name is bis(3,3-dimethylpentadecan-1-amine);sulfuric acid.

Molecular Properties

Compound Namebis(3,3-dimethylpentadecan-1-amine);sulfuric acid
PubChem CID173074219
Molecular FormulaC34H76N2O4S
Molecular Weight609.06 g/mol
Exact Mass608.55
IUPAC Namebis(3,3-dimethylpentadecan-1-amine);sulfuric acid
SMILESCCCCCCCCCCCCC(C)(C)CCN.CCCCCCCCCCCCC(C)(C)CCN.O=S(=O)(O)O
InChIInChI=1S/2C17H37N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-18;1-5(2,3)4/h2*4-16,18H2,1-3H3;(H2,1,2,3,4)
InChIKeyRKOYQHOLXDMEOS-UHFFFAOYSA-N
XLogP10.69
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 510.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethylpentadecan-1-amine);sulfuric acid?
The IUPAC name of bis(3,3-dimethylpentadecan-1-amine);sulfuric acid (CID 173074219) is bis(3,3-dimethylpentadecan-1-amine);sulfuric acid.
What is the SMILES notation for bis(3,3-dimethylpentadecan-1-amine);sulfuric acid?
The canonical SMILES for bis(3,3-dimethylpentadecan-1-amine);sulfuric acid is CCCCCCCCCCCCC(C)(C)CCN.CCCCCCCCCCCCC(C)(C)CCN.O=S(=O)(O)O.
What is the InChIKey of bis(3,3-dimethylpentadecan-1-amine);sulfuric acid?
The InChIKey is RKOYQHOLXDMEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H37N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-18;1-5(2,3)4/h2*4-16,18H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(3,3-dimethylpentadecan-1-amine);sulfuric acid?
bis(3,3-dimethylpentadecan-1-amine);sulfuric acid has a molecular weight of 609.06 g/mol, XLogP of 10.69, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylpentadecan-1-amine);sulfuric acid is sourced from PubChem (CID 173074219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).