7-hexyltridecan-7-amine;sulfuric acid

C19H43NO4S — CID 87627778

IUPAC7-hexyltridecan-7-amine;sulfuric acid
SMILESCCCCCCC(N)(CCCCCC)CCCCCC.O=S(=O)(O)O
InChIInChI=1S/C19H41N.H2O4S/c1-4-7-10-13-16-19(20,17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h4-18,20H2,1-3H3;(H2,1,2,3,4)
InChIKeyMUQQTWHYDAAFBT-UHFFFAOYSA-N
MW381.62 g/mol
LogP5.94
Rot. Bonds15

About 7-hexyltridecan-7-amine;sulfuric acid

7-hexyltridecan-7-amine;sulfuric acid (PubChem CID 87627778) has the molecular formula C19H43NO4S and a molecular weight of 381.62 g/mol. Its IUPAC name is 7-hexyltridecan-7-amine;sulfuric acid.

Molecular Properties

Compound Name7-hexyltridecan-7-amine;sulfuric acid
PubChem CID87627778
Molecular FormulaC19H43NO4S
Molecular Weight381.62 g/mol
Exact Mass381.29
IUPAC Name7-hexyltridecan-7-amine;sulfuric acid
SMILESCCCCCCC(N)(CCCCCC)CCCCCC.O=S(=O)(O)O
InChIInChI=1S/C19H41N.H2O4S/c1-4-7-10-13-16-19(20,17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h4-18,20H2,1-3H3;(H2,1,2,3,4)
InChIKeyMUQQTWHYDAAFBT-UHFFFAOYSA-N
XLogP5.94
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.62
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 7-hexyltridecan-7-amine;sulfuric acid?
The IUPAC name of 7-hexyltridecan-7-amine;sulfuric acid (CID 87627778) is 7-hexyltridecan-7-amine;sulfuric acid.
What is the SMILES notation for 7-hexyltridecan-7-amine;sulfuric acid?
The canonical SMILES for 7-hexyltridecan-7-amine;sulfuric acid is CCCCCCC(N)(CCCCCC)CCCCCC.O=S(=O)(O)O.
What is the InChIKey of 7-hexyltridecan-7-amine;sulfuric acid?
The InChIKey is MUQQTWHYDAAFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N.H2O4S/c1-4-7-10-13-16-19(20,17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h4-18,20H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 7-hexyltridecan-7-amine;sulfuric acid?
7-hexyltridecan-7-amine;sulfuric acid has a molecular weight of 381.62 g/mol, XLogP of 5.94, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyltridecan-7-amine;sulfuric acid is sourced from PubChem (CID 87627778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).