sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid

C18H25NaO3S — CID 173409983

IUPACsodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid
SMILESCCCCCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2.[H-].[Na+]
InChIInChI=1S/C18H24O3S.Na.H/c1-4-5-6-8-15-12-18(22(19,20)21)17-11-14(13(2)3)9-7-10-16(15)17;;/h7,9-13H,4-6,8H2,1-3H3,(H,19,20,21);;/q;+1;-1
InChIKeyWPUZHNICQNAOND-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.01
Rot. Bonds6

About sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid

sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid (PubChem CID 173409983) has the molecular formula C18H25NaO3S and a molecular weight of 344.45 g/mol. Its IUPAC name is sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid
PubChem CID173409983
Molecular FormulaC18H25NaO3S
Molecular Weight344.45 g/mol
Exact Mass344.14
IUPAC Namesodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid
SMILESCCCCCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2.[H-].[Na+]
InChIInChI=1S/C18H24O3S.Na.H/c1-4-5-6-8-15-12-18(22(19,20)21)17-11-14(13(2)3)9-7-10-16(15)17;;/h7,9-13H,4-6,8H2,1-3H3,(H,19,20,21);;/q;+1;-1
InChIKeyWPUZHNICQNAOND-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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sodium;2-hexadecylbenzenesulfonic acid;hydride
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1-heptadecyl-5-propan-2-ylazulene
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2,3-di(heptadecyl)benzenesulfonic acid
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2,3-diheptylbenzenesulfonic acid
CID 122610793
sodium 2-decylbenzenesulfonic acid
CID 23072893
2,5-dipropyl-4-undecylbenzenesulfonic acid
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CID 173410204

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid?
The IUPAC name of sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid (CID 173409983) is sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid?
The canonical SMILES for sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid is CCCCCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid?
The InChIKey is WPUZHNICQNAOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S.Na.H/c1-4-5-6-8-15-12-18(22(19,20)21)17-11-14(13(2)3)9-7-10-16(15)17;;/h7,9-13H,4-6,8H2,1-3H3,(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid?
sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid has a molecular weight of 344.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid is sourced from PubChem (CID 173409983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).