hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate

C18H26N4O10S2 — CID 139080211

IUPAChydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate
SMILESO.O.O=S(=O)([O-])O.O=S(=O)([O-])O.c1ccc(NCc2ccc(CNc3cccc[nH+]3)cc2)[nH+]c1
InChIInChI=1S/C18H18N4.2H2O4S.2H2O/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18;2*1-5(2,3)4;;/h1-12H,13-14H2,(H,19,21)(H,20,22);2*(H2,1,2,3,4);2*1H2
InChIKeyGMKFEFYSLSHROQ-UHFFFAOYSA-N
MW522.56 g/mol
LogP-1.10
Rot. Bonds6

About hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate

hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate (PubChem CID 139080211) has the molecular formula C18H26N4O10S2 and a molecular weight of 522.56 g/mol. Its IUPAC name is hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate.

Molecular Properties

Compound Namehydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate
PubChem CID139080211
Molecular FormulaC18H26N4O10S2
Molecular Weight522.56 g/mol
Exact Mass522.11
IUPAC Namehydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate
SMILESO.O.O=S(=O)([O-])O.O=S(=O)([O-])O.c1ccc(NCc2ccc(CNc3cccc[nH+]3)cc2)[nH+]c1
InChIInChI=1S/C18H18N4.2H2O4S.2H2O/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18;2*1-5(2,3)4;;/h1-12H,13-14H2,(H,19,21)(H,20,22);2*(H2,1,2,3,4);2*1H2
InChIKeyGMKFEFYSLSHROQ-UHFFFAOYSA-N
XLogP-1.10
TPSA270.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate?
The IUPAC name of hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate (CID 139080211) is hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate.
What is the SMILES notation for hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate?
The canonical SMILES for hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate is O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.c1ccc(NCc2ccc(CNc3cccc[nH+]3)cc2)[nH+]c1.
What is the InChIKey of hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate?
The InChIKey is GMKFEFYSLSHROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.2H2O4S.2H2O/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18;2*1-5(2,3)4;;/h1-12H,13-14H2,(H,19,21)(H,20,22);2*(H2,1,2,3,4);2*1H2.
What are the key properties of hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate?
hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate has a molecular weight of 522.56 g/mol, XLogP of -1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;N-[[4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine;dihydrate is sourced from PubChem (CID 139080211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).