4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane

C30H54N6 — CID 91381536

IUPAC4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
SMILESC1NC2CC1CC1CCC(CC3CCC(CC4CC(CN4)CC4CCC(CC5CCC(C2)N5)N4)N3)N1
InChIInChI=1S/C30H54N6/c1-3-23-13-25-5-7-27(35-25)16-30-12-20(18-32-30)10-22-2-4-24(34-22)14-26-6-8-28(36-26)15-29-11-19(17-31-29)9-21(1)33-23/h19-36H,1-18H2
InChIKeyAMUVSPGTXJKFBG-UHFFFAOYSA-N
MW498.80 g/mol
LogP2.78
Rot. Bonds

About 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane

4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane (PubChem CID 91381536) has the molecular formula C30H54N6 and a molecular weight of 498.80 g/mol. Its IUPAC name is 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane.

Molecular Properties

Compound Name4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
PubChem CID91381536
Molecular FormulaC30H54N6
Molecular Weight498.80 g/mol
Exact Mass498.44
IUPAC Name4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
SMILESC1NC2CC1CC1CCC(CC3CCC(CC4CC(CN4)CC4CCC(CC5CCC(C2)N5)N4)N3)N1
InChIInChI=1S/C30H54N6/c1-3-23-13-25-5-7-27(35-25)16-30-12-20(18-32-30)10-22-2-4-24(34-22)14-26-6-8-28(36-26)15-29-11-19(17-31-29)9-21(1)33-23/h19-36H,1-18H2
InChIKeyAMUVSPGTXJKFBG-UHFFFAOYSA-N
XLogP2.78
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane?
The IUPAC name of 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane (CID 91381536) is 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane.
What is the SMILES notation for 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane?
The canonical SMILES for 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane is C1NC2CC1CC1CCC(CC3CCC(CC4CC(CN4)CC4CCC(CC5CCC(C2)N5)N4)N3)N1.
What is the InChIKey of 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane?
The InChIKey is AMUVSPGTXJKFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N6/c1-3-23-13-25-5-7-27(35-25)16-30-12-20(18-32-30)10-22-2-4-24(34-22)14-26-6-8-28(36-26)15-29-11-19(17-31-29)9-21(1)33-23/h19-36H,1-18H2.
What are the key properties of 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane?
4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane has a molecular weight of 498.80 g/mol, XLogP of 2.78, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19,31,32,34,35-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane is sourced from PubChem (CID 91381536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).