(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate

C16H17N2O3S- — CID 4728756

IUPAC(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])c1nc3ccccc3nc12
InChIInChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/p-1
InChIKeyBKXBPGLODGHXIS-UHFFFAOYSA-M
MW317.39 g/mol
LogP2.33
Rot. Bonds2

About (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate

(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate (PubChem CID 4728756) has the molecular formula C16H17N2O3S- and a molecular weight of 317.39 g/mol. Its IUPAC name is (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate.

Molecular Properties

Compound Name(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate
PubChem CID4728756
Molecular FormulaC16H17N2O3S-
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])c1nc3ccccc3nc12
InChIInChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/p-1
InChIKeyBKXBPGLODGHXIS-UHFFFAOYSA-M
XLogP2.33
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate?
The IUPAC name of (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate (CID 4728756) is (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate.
What is the SMILES notation for (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate?
The canonical SMILES for (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)[O-])c1nc3ccccc3nc12.
What is the InChIKey of (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate?
The InChIKey is BKXBPGLODGHXIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/p-1.
What are the key properties of (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate?
(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate has a molecular weight of 317.39 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanesulfonate is sourced from PubChem (CID 4728756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).