N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide

C61H75N9O7 — CID 177410984

IUPACN-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide
SMILESCCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)c1cc(NC(=O)CCCC)ccc21
InChIInChI=1S/C61H75N9O7/c1-8-15-22-53(71)62-38-23-24-39-40(31-38)55-63-54(39)64-56-41-32-47(72-25-16-9-2)48(73-26-17-10-3)33-42(41)58(66-56)68-60-45-36-51(76-29-20-13-6)52(77-30-21-14-7)37-46(45)61(70-60)69-59-44-35-50(75-28-19-12-5)49(74-27-18-11-4)34-43(44)57(65-55)67-59/h23-24,31-37H,8-22,25-30H2,1-7H3,(H,62,71)(H2,63,64,65,66,67,68,69,70)
InChIKeySINXUSSNDRCUHD-UHFFFAOYSA-N
MW1046.33 g/mol
LogP15.07
Rot. Bonds28

About N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide

N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide (PubChem CID 177410984) has the molecular formula C61H75N9O7 and a molecular weight of 1046.33 g/mol. Its IUPAC name is N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide.

Molecular Properties

Compound NameN-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide
PubChem CID177410984
Molecular FormulaC61H75N9O7
Molecular Weight1046.33 g/mol
Exact Mass1045.58
IUPAC NameN-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide
SMILESCCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)c1cc(NC(=O)CCCC)ccc21
InChIInChI=1S/C61H75N9O7/c1-8-15-22-53(71)62-38-23-24-39-40(31-38)55-63-54(39)64-56-41-32-47(72-25-16-9-2)48(73-26-17-10-3)33-42(41)58(66-56)68-60-45-36-51(76-29-20-13-6)52(77-30-21-14-7)37-46(45)61(70-60)69-59-44-35-50(75-28-19-12-5)49(74-27-18-11-4)34-43(44)57(65-55)67-59/h23-24,31-37H,8-22,25-30H2,1-7H3,(H,62,71)(H2,63,64,65,66,67,68,69,70)
InChIKeySINXUSSNDRCUHD-UHFFFAOYSA-N
XLogP15.07
TPSA193.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.33
LogP ≤ 515.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide?
The IUPAC name of N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide (CID 177410984) is N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide.
What is the SMILES notation for N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide?
The canonical SMILES for N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide is CCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)c1cc(NC(=O)CCCC)ccc21.
What is the InChIKey of N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide?
The InChIKey is SINXUSSNDRCUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H75N9O7/c1-8-15-22-53(71)62-38-23-24-39-40(31-38)55-63-54(39)64-56-41-32-47(72-25-16-9-2)48(73-26-17-10-3)33-42(41)58(66-56)68-60-45-36-51(76-29-20-13-6)52(77-30-21-14-7)37-46(45)61(70-60)69-59-44-35-50(75-28-19-12-5)49(74-27-18-11-4)34-43(44)57(65-55)67-59/h23-24,31-37H,8-22,25-30H2,1-7H3,(H,62,71)(H2,63,64,65,66,67,68,69,70).
What are the key properties of N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide?
N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide has a molecular weight of 1046.33 g/mol, XLogP of 15.07, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide is sourced from PubChem (CID 177410984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).