N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid

C22H35NO5S — CID 173398297

IUPACN,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid
SMILESCCCCN(CCCC)CCCC.O=S(=O)(O)c1c(O)c(O)cc2ccccc12
InChIInChI=1S/C12H27N.C10H8O5S/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-8-5-6-3-1-2-4-7(6)10(9(8)12)16(13,14)15/h4-12H2,1-3H3;1-5,11-12H,(H,13,14,15)
InChIKeyZXWLRZJZGPGLIK-UHFFFAOYSA-N
MW425.59 g/mol
LogP5.19
Rot. Bonds10

About N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid

N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid (PubChem CID 173398297) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid
PubChem CID173398297
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC NameN,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid
SMILESCCCCN(CCCC)CCCC.O=S(=O)(O)c1c(O)c(O)cc2ccccc12
InChIInChI=1S/C12H27N.C10H8O5S/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-8-5-6-3-1-2-4-7(6)10(9(8)12)16(13,14)15/h4-12H2,1-3H3;1-5,11-12H,(H,13,14,15)
InChIKeyZXWLRZJZGPGLIK-UHFFFAOYSA-N
XLogP5.19
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
CID 87740772
CID 87740772
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
CID 87495207
CID 87495207
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 136595298
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
N,N-dibutylbutan-1-amine;phenol
CID 172785095

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid (CID 173398297) is N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid is CCCCN(CCCC)CCCC.O=S(=O)(O)c1c(O)c(O)cc2ccccc12.
What is the InChIKey of N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid?
The InChIKey is ZXWLRZJZGPGLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C10H8O5S/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-8-5-6-3-1-2-4-7(6)10(9(8)12)16(13,14)15/h4-12H2,1-3H3;1-5,11-12H,(H,13,14,15).
What are the key properties of N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid?
N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid has a molecular weight of 425.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 173398297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).