6,7-diaminoheptane-1,4-disulfonic acid

C7H18N2O6S2 — CID 19862454

IUPAC6,7-diaminoheptane-1,4-disulfonic acid
SMILESNCC(N)CC(CCCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H18N2O6S2/c8-5-6(9)4-7(17(13,14)15)2-1-3-16(10,11)12/h6-7H,1-5,8-9H2,(H,10,11,12)(H,13,14,15)
InChIKeyFEMWIHHTFNSNGB-UHFFFAOYSA-N
MW290.36 g/mol
LogP-1.41
Rot. Bonds8

About 6,7-diaminoheptane-1,4-disulfonic acid

6,7-diaminoheptane-1,4-disulfonic acid (PubChem CID 19862454) has the molecular formula C7H18N2O6S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6,7-diaminoheptane-1,4-disulfonic acid.

Molecular Properties

Compound Name6,7-diaminoheptane-1,4-disulfonic acid
PubChem CID19862454
Molecular FormulaC7H18N2O6S2
Molecular Weight290.36 g/mol
Exact Mass290.06
IUPAC Name6,7-diaminoheptane-1,4-disulfonic acid
SMILESNCC(N)CC(CCCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H18N2O6S2/c8-5-6(9)4-7(17(13,14)15)2-1-3-16(10,11)12/h6-7H,1-5,8-9H2,(H,10,11,12)(H,13,14,15)
InChIKeyFEMWIHHTFNSNGB-UHFFFAOYSA-N
XLogP-1.41
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,5-diaminopentane-2-sulfonic acid
CID 130176465
pentane-1,3,5-trisulfonic acid
CID 89390936
3-amino-6-hydroxyhexane-1-sulfonic acid
CID 54526006
1,6-diaminohexane-3-sulfonic acid
CID 19767334
3,5-diaminopentane-1-sulfonic acid
CID 87163288
3,7-diaminoheptane-1-sulfonic acid
CID 175135376
heptane-1,3,5-trisulfonic acid
CID 59142045
1-aminopentadecane-2-sulfonic acid
CID 19067551
4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid
CID 175454155
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625

Frequently Asked Questions

What is the IUPAC name of 6,7-diaminoheptane-1,4-disulfonic acid?
The IUPAC name of 6,7-diaminoheptane-1,4-disulfonic acid (CID 19862454) is 6,7-diaminoheptane-1,4-disulfonic acid.
What is the SMILES notation for 6,7-diaminoheptane-1,4-disulfonic acid?
The canonical SMILES for 6,7-diaminoheptane-1,4-disulfonic acid is NCC(N)CC(CCCS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 6,7-diaminoheptane-1,4-disulfonic acid?
The InChIKey is FEMWIHHTFNSNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O6S2/c8-5-6(9)4-7(17(13,14)15)2-1-3-16(10,11)12/h6-7H,1-5,8-9H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 6,7-diaminoheptane-1,4-disulfonic acid?
6,7-diaminoheptane-1,4-disulfonic acid has a molecular weight of 290.36 g/mol, XLogP of -1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diaminoheptane-1,4-disulfonic acid is sourced from PubChem (CID 19862454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).