2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine

C27H46N6 — CID 154184288

IUPAC2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine
SMILESC/C1=N/CCC/N=C(\C)C2=C(N(C)C)CCCCCCCC(N(C)C)=C1/C=N\CCC/N=C/2
InChIInChI=1S/C27H46N6/c1-22-24-20-28-16-12-17-29-21-25(23(2)31-19-13-18-30-22)27(33(5)6)15-11-9-7-8-10-14-26(24)32(3)4/h20-21H,7-19H2,1-6H3/b26-24?,27-25?,28-20-,29-21+,30-22-,31-23+
InChIKeyDEWKOBZWVUPCRV-DUCDYIAZSA-N
MW454.71 g/mol
LogP5.22
Rot. Bonds2

About 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine

2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine (PubChem CID 154184288) has the molecular formula C27H46N6 and a molecular weight of 454.71 g/mol. Its IUPAC name is 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine.

Molecular Properties

Compound Name2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine
PubChem CID154184288
Molecular FormulaC27H46N6
Molecular Weight454.71 g/mol
Exact Mass454.38
IUPAC Name2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine
SMILESC/C1=N/CCC/N=C(\C)C2=C(N(C)C)CCCCCCCC(N(C)C)=C1/C=N\CCC/N=C/2
InChIInChI=1S/C27H46N6/c1-22-24-20-28-16-12-17-29-21-25(23(2)31-19-13-18-30-22)27(33(5)6)15-11-9-7-8-10-14-26(24)32(3)4/h20-21H,7-19H2,1-6H3/b26-24?,27-25?,28-20-,29-21+,30-22-,31-23+
InChIKeyDEWKOBZWVUPCRV-DUCDYIAZSA-N
XLogP5.22
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine?
The IUPAC name of 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine (CID 154184288) is 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine.
What is the SMILES notation for 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine?
The canonical SMILES for 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine is C/C1=N/CCC/N=C(\C)C2=C(N(C)C)CCCCCCCC(N(C)C)=C1/C=N\CCC/N=C/2.
What is the InChIKey of 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine?
The InChIKey is DEWKOBZWVUPCRV-DUCDYIAZSA-N. The full InChI is InChI=1S/C27H46N6/c1-22-24-20-28-16-12-17-29-21-25(23(2)31-19-13-18-30-22)27(33(5)6)15-11-9-7-8-10-14-26(24)32(3)4/h20-21H,7-19H2,1-6H3/b26-24?,27-25?,28-20-,29-21+,30-22-,31-23+.
What are the key properties of 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine?
2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine has a molecular weight of 454.71 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,10-N,10-N,12,18-hexamethyl-13,17,20,24-tetrazabicyclo[9.7.7]pentacosa-1,10,12,17,19,24-hexaene-2,10-diamine is sourced from PubChem (CID 154184288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).