N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride

C18H42ClNO4S — CID 135326194

IUPACN-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride
SMILESCCCCCCCCCCCCNC(C)(C)C.CCOS(=O)(=O)O.Cl
InChIInChI=1S/C16H35N.C2H6O4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-17-16(2,3)4;1-2-6-7(3,4)5;/h17H,5-15H2,1-4H3;2H2,1H3,(H,3,4,5);1H
InChIKeyFNJYQUBEGGUDCI-UHFFFAOYSA-N
MW404.06 g/mol
LogP5.54
Rot. Bonds13

About N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride

N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride (PubChem CID 135326194) has the molecular formula C18H42ClNO4S and a molecular weight of 404.06 g/mol. Its IUPAC name is N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride.

Molecular Properties

Compound NameN-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride
PubChem CID135326194
Molecular FormulaC18H42ClNO4S
Molecular Weight404.06 g/mol
Exact Mass403.25
IUPAC NameN-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride
SMILESCCCCCCCCCCCCNC(C)(C)C.CCOS(=O)(=O)O.Cl
InChIInChI=1S/C16H35N.C2H6O4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-17-16(2,3)4;1-2-6-7(3,4)5;/h17H,5-15H2,1-4H3;2H2,1H3,(H,3,4,5);1H
InChIKeyFNJYQUBEGGUDCI-UHFFFAOYSA-N
XLogP5.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.06
LogP ≤ 55.54
H-Bond Donors ≤ 52
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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Related Compounds

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CID 73556169
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CID 86650352
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CID 87644344
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CID 87645615
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CID 88059168
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CID 88059170

Frequently Asked Questions

What is the IUPAC name of N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride?
The IUPAC name of N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride (CID 135326194) is N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride.
What is the SMILES notation for N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride?
The canonical SMILES for N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride is CCCCCCCCCCCCNC(C)(C)C.CCOS(=O)(=O)O.Cl.
What is the InChIKey of N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride?
The InChIKey is FNJYQUBEGGUDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C2H6O4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-17-16(2,3)4;1-2-6-7(3,4)5;/h17H,5-15H2,1-4H3;2H2,1H3,(H,3,4,5);1H.
What are the key properties of N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride?
N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride has a molecular weight of 404.06 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride is sourced from PubChem (CID 135326194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).