8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene

C18H26N7S+ — CID 2030077

IUPAC8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene
SMILESCCC[NH+]1CCc2c(sc3c2c(N2CCC(C)CC2)nc2nnnn23)C1
InChIInChI=1S/C18H25N7S/c1-3-7-23-8-6-13-14(11-23)26-17-15(13)16(19-18-20-21-22-25(17)18)24-9-4-12(2)5-10-24/h12H,3-11H2,1-2H3/p+1
InChIKeyCTLDFHVPAIXVLC-UHFFFAOYSA-O
MW372.52 g/mol
LogP1.32
Rot. Bonds3

About 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene

8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene (PubChem CID 2030077) has the molecular formula C18H26N7S+ and a molecular weight of 372.52 g/mol. Its IUPAC name is 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene.

Molecular Properties

Compound Name8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene
PubChem CID2030077
Molecular FormulaC18H26N7S+
Molecular Weight372.52 g/mol
Exact Mass372.20
IUPAC Name8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene
SMILESCCC[NH+]1CCc2c(sc3c2c(N2CCC(C)CC2)nc2nnnn23)C1
InChIInChI=1S/C18H25N7S/c1-3-7-23-8-6-13-14(11-23)26-17-15(13)16(19-18-20-21-22-25(17)18)24-9-4-12(2)5-10-24/h12H,3-11H2,1-2H3/p+1
InChIKeyCTLDFHVPAIXVLC-UHFFFAOYSA-O
XLogP1.32
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene?
The IUPAC name of 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene (CID 2030077) is 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene.
What is the SMILES notation for 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene?
The canonical SMILES for 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene is CCC[NH+]1CCc2c(sc3c2c(N2CCC(C)CC2)nc2nnnn23)C1.
What is the InChIKey of 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene?
The InChIKey is CTLDFHVPAIXVLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N7S/c1-3-7-23-8-6-13-14(11-23)26-17-15(13)16(19-18-20-21-22-25(17)18)24-9-4-12(2)5-10-24/h12H,3-11H2,1-2H3/p+1.
What are the key properties of 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene?
8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene has a molecular weight of 372.52 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene is sourced from PubChem (CID 2030077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).