5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one

C49H62N2O — CID 67958902

IUPAC5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
SMILESCCCCCCCCCCCCn1c2ccccc2c2cc3c(cc21)-c1cc2c(cc1C3=O)c1ccccc1n2CCCCCCCCCCCC
InChIInChI=1S/C49H62N2O/c1-3-5-7-9-11-13-15-17-19-25-31-50-45-29-23-21-27-37(45)41-33-43-39(35-47(41)50)40-36-48-42(34-44(40)49(43)52)38-28-22-24-30-46(38)51(48)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-36H,3-20,25-26,31-32H2,1-2H3
InChIKeyDMGMNWXUNLCMTH-UHFFFAOYSA-N
MW695.05 g/mol
LogP14.96
Rot. Bonds22

About 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one

5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one (PubChem CID 67958902) has the molecular formula C49H62N2O and a molecular weight of 695.05 g/mol. Its IUPAC name is 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one.

Molecular Properties

Compound Name5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
PubChem CID67958902
Molecular FormulaC49H62N2O
Molecular Weight695.05 g/mol
Exact Mass694.49
IUPAC Name5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
SMILESCCCCCCCCCCCCn1c2ccccc2c2cc3c(cc21)-c1cc2c(cc1C3=O)c1ccccc1n2CCCCCCCCCCCC
InChIInChI=1S/C49H62N2O/c1-3-5-7-9-11-13-15-17-19-25-31-50-45-29-23-21-27-37(45)41-33-43-39(35-47(41)50)40-36-48-42(34-44(40)49(43)52)38-28-22-24-30-46(38)51(48)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-36H,3-20,25-26,31-32H2,1-2H3
InChIKeyDMGMNWXUNLCMTH-UHFFFAOYSA-N
XLogP14.96
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.05
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one?
The IUPAC name of 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one (CID 67958902) is 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one.
What is the SMILES notation for 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one?
The canonical SMILES for 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one is CCCCCCCCCCCCn1c2ccccc2c2cc3c(cc21)-c1cc2c(cc1C3=O)c1ccccc1n2CCCCCCCCCCCC.
What is the InChIKey of 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one?
The InChIKey is DMGMNWXUNLCMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N2O/c1-3-5-7-9-11-13-15-17-19-25-31-50-45-29-23-21-27-37(45)41-33-43-39(35-47(41)50)40-36-48-42(34-44(40)49(43)52)38-28-22-24-30-46(38)51(48)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-36H,3-20,25-26,31-32H2,1-2H3.
What are the key properties of 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one?
5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one has a molecular weight of 695.05 g/mol, XLogP of 14.96, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one is sourced from PubChem (CID 67958902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).