13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene

C34H35N3 — CID 11785029

IUPAC13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
SMILESCCCCCCCCn1c2c(C)c3c(cc2c2cc4[nH]c5ccccc5c4c(C)c21)[nH]c1ccccc13
InChIInChI=1S/C34H35N3/c1-4-5-6-7-8-13-18-37-33-21(2)31-23-14-9-11-16-27(23)35-29(31)19-25(33)26-20-30-32(22(3)34(26)37)24-15-10-12-17-28(24)36-30/h9-12,14-17,19-20,35-36H,4-8,13,18H2,1-3H3
InChIKeyQPRJZMDQNSLOCA-UHFFFAOYSA-N
MW485.68 g/mol
LogP10.04
Rot. Bonds7

About 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene

13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene (PubChem CID 11785029) has the molecular formula C34H35N3 and a molecular weight of 485.68 g/mol. Its IUPAC name is 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene.

Molecular Properties

Compound Name13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
PubChem CID11785029
Molecular FormulaC34H35N3
Molecular Weight485.68 g/mol
Exact Mass485.28
IUPAC Name13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
SMILESCCCCCCCCn1c2c(C)c3c(cc2c2cc4[nH]c5ccccc5c4c(C)c21)[nH]c1ccccc13
InChIInChI=1S/C34H35N3/c1-4-5-6-7-8-13-18-37-33-21(2)31-23-14-9-11-16-27(23)35-29(31)19-25(33)26-20-30-32(22(3)34(26)37)24-15-10-12-17-28(24)36-30/h9-12,14-17,19-20,35-36H,4-8,13,18H2,1-3H3
InChIKeyQPRJZMDQNSLOCA-UHFFFAOYSA-N
XLogP10.04
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene?
The IUPAC name of 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene (CID 11785029) is 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene.
What is the SMILES notation for 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene?
The canonical SMILES for 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene is CCCCCCCCn1c2c(C)c3c(cc2c2cc4[nH]c5ccccc5c4c(C)c21)[nH]c1ccccc13.
What is the InChIKey of 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene?
The InChIKey is QPRJZMDQNSLOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3/c1-4-5-6-7-8-13-18-37-33-21(2)31-23-14-9-11-16-27(23)35-29(31)19-25(33)26-20-30-32(22(3)34(26)37)24-15-10-12-17-28(24)36-30/h9-12,14-17,19-20,35-36H,4-8,13,18H2,1-3H3.
What are the key properties of 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene?
13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene has a molecular weight of 485.68 g/mol, XLogP of 10.04, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17-dimethyl-15-octyl-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene is sourced from PubChem (CID 11785029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).