CID 88531629

C8H18K2N2O6S2 — CID 88531629

IUPAC—
SMILESO=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1.[K].[K]
InChIInChI=1S/C8H18N2O6S2.2K/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;
InChIKeyDNLXXYLROGDERC-UHFFFAOYSA-N
MW380.57 g/mol
LogP-2.38
Rot. Bonds6

About CID 88531629

CID 88531629 (PubChem CID 88531629) has the molecular formula C8H18K2N2O6S2 and a molecular weight of 380.57 g/mol.

Molecular Properties

Compound NameCID 88531629
PubChem CID88531629
Molecular FormulaC8H18K2N2O6S2
Molecular Weight380.57 g/mol
Exact Mass379.99
IUPAC Name—
SMILESO=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1.[K].[K]
InChIInChI=1S/C8H18N2O6S2.2K/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;
InChIKeyDNLXXYLROGDERC-UHFFFAOYSA-N
XLogP-2.38
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid
CID 2051307
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
CID 87984514
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid
CID 118360961
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid
CID 87621632
3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid
CID 2051309
sodium;2-(4-ethoxypiperazin-1-yl)ethanesulfonic acid;hydride
CID 174954120

Frequently Asked Questions

What is the IUPAC name of CID 88531629?
The IUPAC name of CID 88531629 (CID 88531629) is not available.
What is the SMILES notation for CID 88531629?
The canonical SMILES for CID 88531629 is O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1.[K].[K].
What is the InChIKey of CID 88531629?
The InChIKey is DNLXXYLROGDERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O6S2.2K/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;.
What are the key properties of CID 88531629?
CID 88531629 has a molecular weight of 380.57 g/mol, XLogP of -2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88531629 is sourced from PubChem (CID 88531629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).