hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate

C32H64N12Ni2O14S4 — CID 139066976

IUPAChexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate
SMILESNCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O.O.O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.[Ni+2].[Ni+2]
InChIInChI=1S/2C10H8O6S2.6C2H8N2.2Ni.2H2O/c2*11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;6*3-1-2-4;;;;/h2*1-6H,(H,11,12,13)(H,14,15,16);6*1-4H2;;;2*1H2/q;;;;;;;;2*+2;;/p-4
InChIKeyAWXGFKSCHOMJEJ-UHFFFAOYSA-J
MW1086.59 g/mol
LogP-6.94
Rot. Bonds10

About hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate

hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate (PubChem CID 139066976) has the molecular formula C32H64N12Ni2O14S4 and a molecular weight of 1086.59 g/mol. Its IUPAC name is hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate.

Molecular Properties

Compound Namehexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate
PubChem CID139066976
Molecular FormulaC32H64N12Ni2O14S4
Molecular Weight1086.59 g/mol
Exact Mass1084.23
IUPAC Namehexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate
SMILESNCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O.O.O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.[Ni+2].[Ni+2]
InChIInChI=1S/2C10H8O6S2.6C2H8N2.2Ni.2H2O/c2*11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;6*3-1-2-4;;;;/h2*1-6H,(H,11,12,13)(H,14,15,16);6*1-4H2;;;2*1H2/q;;;;;;;;2*+2;;/p-4
InChIKeyAWXGFKSCHOMJEJ-UHFFFAOYSA-J
XLogP-6.94
TPSA604.04 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.59
LogP ≤ 5-6.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
6,7-diiodonaphthalene-2-sulfonate
CID 177131444
potassium 6,7-dimethylnaphthalene-2-sulfonate
CID 101323807
potassium 6-hydroxynaphthalene-2-sulfonate
CID 23677963
sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
dilithium;6-sulfinatonaphthalene-2-sulfonate;hydroxide
CID 58462977
sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate
CID 45047073
dilithium;7-sulfinatoanthracene-2-sulfonate;hydroxide
CID 58463001
sodium 6,7-dipropylnaphthalene-2-sulfonate
CID 101324973
6,7-dimethoxynaphthalene-2-sulfonate
CID 18415261
anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene
CID 139120228
sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647

Frequently Asked Questions

What is the IUPAC name of hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate?
The IUPAC name of hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate (CID 139066976) is hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate.
What is the SMILES notation for hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate?
The canonical SMILES for hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate is NCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O.O.O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.[Ni+2].[Ni+2].
What is the InChIKey of hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate?
The InChIKey is AWXGFKSCHOMJEJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8O6S2.6C2H8N2.2Ni.2H2O/c2*11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;6*3-1-2-4;;;;/h2*1-6H,(H,11,12,13)(H,14,15,16);6*1-4H2;;;2*1H2/q;;;;;;;;2*+2;;/p-4.
What are the key properties of hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate?
hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate has a molecular weight of 1086.59 g/mol, XLogP of -6.94, 10 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate is sourced from PubChem (CID 139066976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).