8-heptylpentadecan-8-amine;sulfuric acid

C22H49NO4S — CID 173205041

IUPAC8-heptylpentadecan-8-amine;sulfuric acid
SMILESCCCCCCCC(N)(CCCCCCC)CCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C22H47N.H2O4S/c1-4-7-10-13-16-19-22(23,20-17-14-11-8-5-2)21-18-15-12-9-6-3;1-5(2,3)4/h4-21,23H2,1-3H3;(H2,1,2,3,4)
InChIKeyMEDQRTDRUDAGKY-UHFFFAOYSA-N
MW423.70 g/mol
LogP7.11
Rot. Bonds18

About 8-heptylpentadecan-8-amine;sulfuric acid

8-heptylpentadecan-8-amine;sulfuric acid (PubChem CID 173205041) has the molecular formula C22H49NO4S and a molecular weight of 423.70 g/mol. Its IUPAC name is 8-heptylpentadecan-8-amine;sulfuric acid.

Molecular Properties

Compound Name8-heptylpentadecan-8-amine;sulfuric acid
PubChem CID173205041
Molecular FormulaC22H49NO4S
Molecular Weight423.70 g/mol
Exact Mass423.34
IUPAC Name8-heptylpentadecan-8-amine;sulfuric acid
SMILESCCCCCCCC(N)(CCCCCCC)CCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C22H47N.H2O4S/c1-4-7-10-13-16-19-22(23,20-17-14-11-8-5-2)21-18-15-12-9-6-3;1-5(2,3)4/h4-21,23H2,1-3H3;(H2,1,2,3,4)
InChIKeyMEDQRTDRUDAGKY-UHFFFAOYSA-N
XLogP7.11
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.70
LogP ≤ 57.11
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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Related Compounds

13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
11-decylhenicosan-11-amine
CID 19847882
9-octylheptadecan-9-amine;octyl hydrogen sulfate
CID 173131161
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185
5-butylhexadecan-5-amine
CID 22244897
12-undecyltricosan-12-amine;hydrate
CID 173445536
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
12-undecyltetracosan-12-amine;hydrochloride
CID 173403860
formic acid;9-octylheptadecan-9-amine
CID 173166613
3-ethylnonadecan-3-amine
CID 19028625

Frequently Asked Questions

What is the IUPAC name of 8-heptylpentadecan-8-amine;sulfuric acid?
The IUPAC name of 8-heptylpentadecan-8-amine;sulfuric acid (CID 173205041) is 8-heptylpentadecan-8-amine;sulfuric acid.
What is the SMILES notation for 8-heptylpentadecan-8-amine;sulfuric acid?
The canonical SMILES for 8-heptylpentadecan-8-amine;sulfuric acid is CCCCCCCC(N)(CCCCCCC)CCCCCCC.O=S(=O)(O)O.
What is the InChIKey of 8-heptylpentadecan-8-amine;sulfuric acid?
The InChIKey is MEDQRTDRUDAGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N.H2O4S/c1-4-7-10-13-16-19-22(23,20-17-14-11-8-5-2)21-18-15-12-9-6-3;1-5(2,3)4/h4-21,23H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 8-heptylpentadecan-8-amine;sulfuric acid?
8-heptylpentadecan-8-amine;sulfuric acid has a molecular weight of 423.70 g/mol, XLogP of 7.11, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptylpentadecan-8-amine;sulfuric acid is sourced from PubChem (CID 173205041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).