N,N-dibutylbutan-1-amine;sulfuric acid

C12H29NO4S — CID 18690257

IUPACN,N-dibutylbutan-1-amine;sulfuric acid
SMILESCCCCN(CCCC)CCCC.O=S(=O)(O)O
InChIInChI=1S/C12H27N.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;(H2,1,2,3,4)
InChIKeyBPEQZXOPABVVLH-UHFFFAOYSA-N
MW283.43 g/mol
LogP3.04
Rot. Bonds9

About N,N-dibutylbutan-1-amine;sulfuric acid

N,N-dibutylbutan-1-amine;sulfuric acid (PubChem CID 18690257) has the molecular formula C12H29NO4S and a molecular weight of 283.43 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;sulfuric acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;sulfuric acid
PubChem CID18690257
Molecular FormulaC12H29NO4S
Molecular Weight283.43 g/mol
Exact Mass283.18
IUPAC NameN,N-dibutylbutan-1-amine;sulfuric acid
SMILESCCCCN(CCCC)CCCC.O=S(=O)(O)O
InChIInChI=1S/C12H27N.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;(H2,1,2,3,4)
InChIKeyBPEQZXOPABVVLH-UHFFFAOYSA-N
XLogP3.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;sulfuric acid?
The IUPAC name of N,N-dibutylbutan-1-amine;sulfuric acid (CID 18690257) is N,N-dibutylbutan-1-amine;sulfuric acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;sulfuric acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;sulfuric acid is CCCCN(CCCC)CCCC.O=S(=O)(O)O.
What is the InChIKey of N,N-dibutylbutan-1-amine;sulfuric acid?
The InChIKey is BPEQZXOPABVVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;(H2,1,2,3,4).
What are the key properties of N,N-dibutylbutan-1-amine;sulfuric acid?
N,N-dibutylbutan-1-amine;sulfuric acid has a molecular weight of 283.43 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;sulfuric acid is sourced from PubChem (CID 18690257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).