heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine

C19H41NO6S2 — CID 175584072

IUPACheptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine
SMILESCCCCCC(CS(=O)(=O)O)S(=O)(=O)O.CCCCCN1CCC(CCC)C1
InChIInChI=1S/C12H25N.C7H16O6S2/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;1-2-3-4-5-7(15(11,12)13)6-14(8,9)10/h12H,3-11H2,1-2H3;7H,2-6H2,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyNBZMACALPKZDKZ-UHFFFAOYSA-N
MW443.67 g/mol
LogP4.01
Rot. Bonds13

About heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine

heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine (PubChem CID 175584072) has the molecular formula C19H41NO6S2 and a molecular weight of 443.67 g/mol. Its IUPAC name is heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine.

Molecular Properties

Compound Nameheptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine
PubChem CID175584072
Molecular FormulaC19H41NO6S2
Molecular Weight443.67 g/mol
Exact Mass443.24
IUPAC Nameheptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine
SMILESCCCCCC(CS(=O)(=O)O)S(=O)(=O)O.CCCCCN1CCC(CCC)C1
InChIInChI=1S/C12H25N.C7H16O6S2/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;1-2-3-4-5-7(15(11,12)13)6-14(8,9)10/h12H,3-11H2,1-2H3;7H,2-6H2,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyNBZMACALPKZDKZ-UHFFFAOYSA-N
XLogP4.01
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
1-butyl-3-propylpyrrolidine;methanesulfonic acid
CID 175583831
3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
CID 175583602
1-octyl-3-propylpyrrolidine;hydrochloride
CID 175874915
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
CID 175849480
3-butyl-1-hexylpyrrolidine
CID 171570679
2-(1-hexylpyrrolidin-3-yl)ethanol
CID 115648154
3-butyl-1-dodecylpyrrolidine;hydrofluoride
CID 175874831
3-butyl-1-pentylpiperidine;trifluoromethanesulfonic acid
CID 175874954
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852

Frequently Asked Questions

What is the IUPAC name of heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine?
The IUPAC name of heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine (CID 175584072) is heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine.
What is the SMILES notation for heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine?
The canonical SMILES for heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine is CCCCCC(CS(=O)(=O)O)S(=O)(=O)O.CCCCCN1CCC(CCC)C1.
What is the InChIKey of heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine?
The InChIKey is NBZMACALPKZDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.C7H16O6S2/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;1-2-3-4-5-7(15(11,12)13)6-14(8,9)10/h12H,3-11H2,1-2H3;7H,2-6H2,1H3,(H,8,9,10)(H,11,12,13).
What are the key properties of heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine?
heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine has a molecular weight of 443.67 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine is sourced from PubChem (CID 175584072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).