1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane

C34H56N4 — CID 154011420

IUPAC1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane
SMILESC1CC2NC(C1)C1CCC(CC1)N1C3CCCCC3C3NCC4C5CCCCC5N(C5CCC2CC5)C4C31
InChIInChI=1S/C34H56N4/c1-3-10-30-25(6-1)27-20-35-32-26-7-2-4-11-31(26)38-24-18-14-22(15-19-24)29-9-5-8-28(36-29)21-12-16-23(17-13-21)37(30)33(27)34(32)38/h21-36H,1-20H2
InChIKeyXSNYUYSLHGNDMA-UHFFFAOYSA-N
MW520.85 g/mol
LogP5.70
Rot. Bonds

About 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane

1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane (PubChem CID 154011420) has the molecular formula C34H56N4 and a molecular weight of 520.85 g/mol. Its IUPAC name is 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane.

Molecular Properties

Compound Name1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane
PubChem CID154011420
Molecular FormulaC34H56N4
Molecular Weight520.85 g/mol
Exact Mass520.45
IUPAC Name1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane
SMILESC1CC2NC(C1)C1CCC(CC1)N1C3CCCCC3C3NCC4C5CCCCC5N(C5CCC2CC5)C4C31
InChIInChI=1S/C34H56N4/c1-3-10-30-25(6-1)27-20-35-32-26-7-2-4-11-31(26)38-24-18-14-22(15-19-24)29-9-5-8-28(36-29)21-12-16-23(17-13-21)37(30)33(27)34(32)38/h21-36H,1-20H2
InChIKeyXSNYUYSLHGNDMA-UHFFFAOYSA-N
XLogP5.70
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane?
The IUPAC name of 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane (CID 154011420) is 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane.
What is the SMILES notation for 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane?
The canonical SMILES for 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane is C1CC2NC(C1)C1CCC(CC1)N1C3CCCCC3C3NCC4C5CCCCC5N(C5CCC2CC5)C4C31.
What is the InChIKey of 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane?
The InChIKey is XSNYUYSLHGNDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4/c1-3-10-30-25(6-1)27-20-35-32-26-7-2-4-11-31(26)38-24-18-14-22(15-19-24)29-9-5-8-28(36-29)21-12-16-23(17-13-21)37(30)33(27)34(32)38/h21-36H,1-20H2.
What are the key properties of 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane?
1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane has a molecular weight of 520.85 g/mol, XLogP of 5.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,18,36-tetrazanonacyclo[16.13.2.219,22.228,31.123,27.02,7.08,32.011,33.012,17]octatriacontane is sourced from PubChem (CID 154011420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).