(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene

C23H29N5+2 — CID 1419514

IUPAC(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene
SMILESCn1c2c(c3c1CC[NH+](C)[C@@H]3c1cccnc1)[C@@H](c1cccnc1)[NH+](C)CC2
InChIInChI=1S/C23H27N5/c1-26-12-8-18-20(22(26)16-6-4-10-24-14-16)21-19(28(18)3)9-13-27(2)23(21)17-7-5-11-25-15-17/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3/p+2/t22-,23-/m1/s1
InChIKeyPDDZIKHNUPMLDS-DHIUTWEWSA-P
MW375.52 g/mol
LogP0.14
Rot. Bonds2

About (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene

(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene (PubChem CID 1419514) has the molecular formula C23H29N5+2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene.

Molecular Properties

Compound Name(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene
PubChem CID1419514
Molecular FormulaC23H29N5+2
Molecular Weight375.52 g/mol
Exact Mass375.24
IUPAC Name(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene
SMILESCn1c2c(c3c1CC[NH+](C)[C@@H]3c1cccnc1)[C@@H](c1cccnc1)[NH+](C)CC2
InChIInChI=1S/C23H27N5/c1-26-12-8-18-20(22(26)16-6-4-10-24-14-16)21-19(28(18)3)9-13-27(2)23(21)17-7-5-11-25-15-17/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3/p+2/t22-,23-/m1/s1
InChIKeyPDDZIKHNUPMLDS-DHIUTWEWSA-P
XLogP0.14
TPSA39.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene?
The IUPAC name of (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene (CID 1419514) is (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene.
What is the SMILES notation for (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene?
The canonical SMILES for (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene is Cn1c2c(c3c1CC[NH+](C)[C@@H]3c1cccnc1)[C@@H](c1cccnc1)[NH+](C)CC2.
What is the InChIKey of (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene?
The InChIKey is PDDZIKHNUPMLDS-DHIUTWEWSA-P. The full InChI is InChI=1S/C23H27N5/c1-26-12-8-18-20(22(26)16-6-4-10-24-14-16)21-19(28(18)3)9-13-27(2)23(21)17-7-5-11-25-15-17/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3/p+2/t22-,23-/m1/s1.
What are the key properties of (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene?
(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene has a molecular weight of 375.52 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene is sourced from PubChem (CID 1419514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).