15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

C32H31N3 — CID 11155335

IUPAC15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
SMILESCCCCCCCCn1c2c(ccc3c4ccccc4[nH]c32)c2ccc3c4ccccc4[nH]c3c21
InChIInChI=1S/C32H31N3/c1-2-3-4-5-6-11-20-35-31-25(18-16-23-21-12-7-9-14-27(21)33-29(23)31)26-19-17-24-22-13-8-10-15-28(22)34-30(24)32(26)35/h7-10,12-19,33-34H,2-6,11,20H2,1H3
InChIKeyVROPFPIZJNHOHJ-UHFFFAOYSA-N
MW457.62 g/mol
LogP9.42
Rot. Bonds7

About 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (PubChem CID 11155335) has the molecular formula C32H31N3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
PubChem CID11155335
Molecular FormulaC32H31N3
Molecular Weight457.62 g/mol
Exact Mass457.25
IUPAC Name15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
SMILESCCCCCCCCn1c2c(ccc3c4ccccc4[nH]c32)c2ccc3c4ccccc4[nH]c3c21
InChIInChI=1S/C32H31N3/c1-2-3-4-5-6-11-20-35-31-25(18-16-23-21-12-7-9-14-27(21)33-29(23)31)26-19-17-24-22-13-8-10-15-28(22)34-30(24)32(26)35/h7-10,12-19,33-34H,2-6,11,20H2,1H3
InChIKeyVROPFPIZJNHOHJ-UHFFFAOYSA-N
XLogP9.42
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The IUPAC name of 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (CID 11155335) is 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is CCCCCCCCn1c2c(ccc3c4ccccc4[nH]c32)c2ccc3c4ccccc4[nH]c3c21.
What is the InChIKey of 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The InChIKey is VROPFPIZJNHOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3/c1-2-3-4-5-6-11-20-35-31-25(18-16-23-21-12-7-9-14-27(21)33-29(23)31)26-19-17-24-22-13-8-10-15-28(22)34-30(24)32(26)35/h7-10,12-19,33-34H,2-6,11,20H2,1H3.
What are the key properties of 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene has a molecular weight of 457.62 g/mol, XLogP of 9.42, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 11155335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).