13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene

C46H60N2S2 — CID 58339903

IUPAC13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
SMILESCCCCCCCCCCCCn1c2cc3c4sc5ccccc5c4n(CCCCCCCCCCCC)c3cc2c2sc3ccccc3c21
InChIInChI=1S/C46H60N2S2/c1-3-5-7-9-11-13-15-17-19-25-31-47-39-33-38-40(34-37(39)45-43(47)35-27-21-23-29-41(35)49-45)48(32-26-20-18-16-14-12-10-8-6-4-2)44-36-28-22-24-30-42(36)50-46(38)44/h21-24,27-30,33-34H,3-20,25-26,31-32H2,1-2H3
InChIKeyIFBKZJUEDWRKFN-UHFFFAOYSA-N
MW705.13 g/mol
LogP16.17
Rot. Bonds22

About 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene

13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene (PubChem CID 58339903) has the molecular formula C46H60N2S2 and a molecular weight of 705.13 g/mol. Its IUPAC name is 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene.

Molecular Properties

Compound Name13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
PubChem CID58339903
Molecular FormulaC46H60N2S2
Molecular Weight705.13 g/mol
Exact Mass704.42
IUPAC Name13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
SMILESCCCCCCCCCCCCn1c2cc3c4sc5ccccc5c4n(CCCCCCCCCCCC)c3cc2c2sc3ccccc3c21
InChIInChI=1S/C46H60N2S2/c1-3-5-7-9-11-13-15-17-19-25-31-47-39-33-38-40(34-37(39)45-43(47)35-27-21-23-29-41(35)49-45)48(32-26-20-18-16-14-12-10-8-6-4-2)44-36-28-22-24-30-42(36)50-46(38)44/h21-24,27-30,33-34H,3-20,25-26,31-32H2,1-2H3
InChIKeyIFBKZJUEDWRKFN-UHFFFAOYSA-N
XLogP16.17
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.13
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The IUPAC name of 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene (CID 58339903) is 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene.
What is the SMILES notation for 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The canonical SMILES for 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene is CCCCCCCCCCCCn1c2cc3c4sc5ccccc5c4n(CCCCCCCCCCCC)c3cc2c2sc3ccccc3c21.
What is the InChIKey of 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The InChIKey is IFBKZJUEDWRKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2S2/c1-3-5-7-9-11-13-15-17-19-25-31-47-39-33-38-40(34-37(39)45-43(47)35-27-21-23-29-41(35)49-45)48(32-26-20-18-16-14-12-10-8-6-4-2)44-36-28-22-24-30-42(36)50-46(38)44/h21-24,27-30,33-34H,3-20,25-26,31-32H2,1-2H3.
What are the key properties of 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene has a molecular weight of 705.13 g/mol, XLogP of 16.17, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-didodecyl-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene is sourced from PubChem (CID 58339903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).