16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene

C30H52N10 — CID 102447590

IUPAC16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
SMILESCC1NCCNCCNCCNC(C)c2cc(-c3cc4nc(c3)C(C)NCCNCCNCCNC4C)cc1n2
InChIInChI=1S/C30H52N10/c1-21-27-17-25(18-28(39-27)22(2)36-14-10-32-6-5-31-9-13-35-21)26-19-29-23(3)37-15-11-33-7-8-34-12-16-38-24(4)30(20-26)40-29/h17-24,31-38H,5-16H2,1-4H3
InChIKeySLFBMBHDFPOERJ-UHFFFAOYSA-N
MW552.82 g/mol
LogP1.13
Rot. Bonds1

About 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene

16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene (PubChem CID 102447590) has the molecular formula C30H52N10 and a molecular weight of 552.82 g/mol. Its IUPAC name is 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene.

Molecular Properties

Compound Name16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
PubChem CID102447590
Molecular FormulaC30H52N10
Molecular Weight552.82 g/mol
Exact Mass552.44
IUPAC Name16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
SMILESCC1NCCNCCNCCNC(C)c2cc(-c3cc4nc(c3)C(C)NCCNCCNCCNC4C)cc1n2
InChIInChI=1S/C30H52N10/c1-21-27-17-25(18-28(39-27)22(2)36-14-10-32-6-5-31-9-13-35-21)26-19-29-23(3)37-15-11-33-7-8-34-12-16-38-24(4)30(20-26)40-29/h17-24,31-38H,5-16H2,1-4H3
InChIKeySLFBMBHDFPOERJ-UHFFFAOYSA-N
XLogP1.13
TPSA122.02 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 51.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The IUPAC name of 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene (CID 102447590) is 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene.
What is the SMILES notation for 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The canonical SMILES for 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene is CC1NCCNCCNCCNC(C)c2cc(-c3cc4nc(c3)C(C)NCCNCCNCCNC4C)cc1n2.
What is the InChIKey of 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The InChIKey is SLFBMBHDFPOERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N10/c1-21-27-17-25(18-28(39-27)22(2)36-14-10-32-6-5-31-9-13-35-21)26-19-29-23(3)37-15-11-33-7-8-34-12-16-38-24(4)30(20-26)40-29/h17-24,31-38H,5-16H2,1-4H3.
What are the key properties of 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene has a molecular weight of 552.82 g/mol, XLogP of 1.13, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene is sourced from PubChem (CID 102447590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).