15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene

C48H61NS2 — CID 122382230

IUPAC15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc3c(cc2c2cc4sc5ccccc5c4cc21)sc1ccccc13
InChIInChI=1S/C48H61NS2/c1-3-5-7-9-11-13-14-16-18-20-26-36(25-19-17-15-12-10-8-6-4-2)35-49-43-31-41-37-27-21-23-29-45(37)50-47(41)33-39(43)40-34-48-42(32-44(40)49)38-28-22-24-30-46(38)51-48/h21-24,27-34,36H,3-20,25-26,35H2,1-2H3
InChIKeyGBDJFHFEKULKNA-UHFFFAOYSA-N
MW716.16 g/mol
LogP16.99
Rot. Bonds22

About 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene

15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene (PubChem CID 122382230) has the molecular formula C48H61NS2 and a molecular weight of 716.16 g/mol. Its IUPAC name is 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene.

Molecular Properties

Compound Name15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene
PubChem CID122382230
Molecular FormulaC48H61NS2
Molecular Weight716.16 g/mol
Exact Mass715.42
IUPAC Name15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc3c(cc2c2cc4sc5ccccc5c4cc21)sc1ccccc13
InChIInChI=1S/C48H61NS2/c1-3-5-7-9-11-13-14-16-18-20-26-36(25-19-17-15-12-10-8-6-4-2)35-49-43-31-41-37-27-21-23-29-45(37)50-47(41)33-39(43)40-34-48-42(32-44(40)49)38-28-22-24-30-46(38)51-48/h21-24,27-34,36H,3-20,25-26,35H2,1-2H3
InChIKeyGBDJFHFEKULKNA-UHFFFAOYSA-N
XLogP16.99
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.16
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene with MolForge

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Related Compounds

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CID 25212620
11-(2-hexyldecyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132933810
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CID 122382229
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CID 141263543
2,9-bis(2-butyloctyl)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
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Frequently Asked Questions

What is the IUPAC name of 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene?
The IUPAC name of 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene (CID 122382230) is 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene.
What is the SMILES notation for 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene?
The canonical SMILES for 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc3c(cc2c2cc4sc5ccccc5c4cc21)sc1ccccc13.
What is the InChIKey of 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene?
The InChIKey is GBDJFHFEKULKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61NS2/c1-3-5-7-9-11-13-14-16-18-20-26-36(25-19-17-15-12-10-8-6-4-2)35-49-43-31-41-37-27-21-23-29-45(37)50-47(41)33-39(43)40-34-48-42(32-44(40)49)38-28-22-24-30-46(38)51-48/h21-24,27-34,36H,3-20,25-26,35H2,1-2H3.
What are the key properties of 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene?
15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene has a molecular weight of 716.16 g/mol, XLogP of 16.99, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[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-dodecaene is sourced from PubChem (CID 122382230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).