8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol

C14H23N4O4S- — CID 20871326

IUPAC8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCCC(C(CSCCCc3nnn[n-]3)O2)C1O
InChIInChI=1S/C14H23N4O4S/c19-12-9-4-1-2-6-21-14(13(12)20)22-10(9)8-23-7-3-5-11-15-17-18-16-11/h9-10,12-14,19-20H,1-8H2/q-1
InChIKeyCQWYEHPTEISWFL-UHFFFAOYSA-N
MW343.43 g/mol
LogP-0.24
Rot. Bonds6

About 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol

8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 20871326) has the molecular formula C14H23N4O4S- and a molecular weight of 343.43 g/mol. Its IUPAC name is 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID20871326
Molecular FormulaC14H23N4O4S-
Molecular Weight343.43 g/mol
Exact Mass343.14
IUPAC Name8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCCC(C(CSCCCc3nnn[n-]3)O2)C1O
InChIInChI=1S/C14H23N4O4S/c19-12-9-4-1-2-6-21-14(13(12)20)22-10(9)8-23-7-3-5-11-15-17-18-16-11/h9-10,12-14,19-20H,1-8H2/q-1
InChIKeyCQWYEHPTEISWFL-UHFFFAOYSA-N
XLogP-0.24
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol (CID 20871326) is 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol is OC1C2OCCCCC(C(CSCCCc3nnn[n-]3)O2)C1O.
What is the InChIKey of 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is CQWYEHPTEISWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4O4S/c19-12-9-4-1-2-6-21-14(13(12)20)22-10(9)8-23-7-3-5-11-15-17-18-16-11/h9-10,12-14,19-20H,1-8H2/q-1.
What are the key properties of 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol?
8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 343.43 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 20871326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).