nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide

C108H164N12NiO4 — CID 138962528

IUPACnickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide
SMILESCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(NC(=O)CCCCCCCCCCCCCCCCCC)cc41)-c1cc(NC(=O)CCCCCCCCCCCCCCCCCC)ccc1-3)c1cc(NC(=O)CCCCCCCCCCCCCCCCCC)ccc21.[Ni+2]
InChIInChI=1S/C108H166N12O4.Ni/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-97(121)109-85-73-77-89-93(81-85)105-114-101(89)113-102-90-78-74-86(110-98(122)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-94(90)106(115-102)117-104-92-80-76-88(112-100(124)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)84-96(92)108(119-104)120-107-95-83-87(75-79-91(95)103(116-105)118-107)111-99(123)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3;/h73-84H,5-72H2,1-4H3,(H6,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124);/q;+2/p-2
InChIKeyBWLSBIFKRGFWRO-UHFFFAOYSA-L
MW1753.27 g/mol
LogP32.49
Rot. Bonds72

About nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide

nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide (PubChem CID 138962528) has the molecular formula C108H164N12NiO4 and a molecular weight of 1753.27 g/mol. Its IUPAC name is nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide.

Molecular Properties

Compound Namenickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide
PubChem CID138962528
Molecular FormulaC108H164N12NiO4
Molecular Weight1753.27 g/mol
Exact Mass1751.24
IUPAC Namenickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide
SMILESCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(NC(=O)CCCCCCCCCCCCCCCCCC)cc41)-c1cc(NC(=O)CCCCCCCCCCCCCCCCCC)ccc1-3)c1cc(NC(=O)CCCCCCCCCCCCCCCCCC)ccc21.[Ni+2]
InChIInChI=1S/C108H166N12O4.Ni/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-97(121)109-85-73-77-89-93(81-85)105-114-101(89)113-102-90-78-74-86(110-98(122)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-94(90)106(115-102)117-104-92-80-76-88(112-100(124)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)84-96(92)108(119-104)120-107-95-83-87(75-79-91(95)103(116-105)118-107)111-99(123)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3;/h73-84H,5-72H2,1-4H3,(H6,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124);/q;+2/p-2
InChIKeyBWLSBIFKRGFWRO-UHFFFAOYSA-L
XLogP32.49
TPSA221.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds72
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001753.27
LogP ≤ 532.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,9,16,23-Tetraamino-phthalocyanine cobalt
CID 14345125
(4,4',4'',4'''-Tetraaminophthalocyaninato)cobalt
CID 58160654
Copper, (29H,31H-phthalocyanine-2,9,16,23-tetraminato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 15859836
(Tetraaminophthalocyaninato)nickel(II)
CID 12145246
2,11,20,29,37,39-Hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine;nickel(2+)
CID 13797667
copper 6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine
CID 134915651
copper 6-N,15-N,25-N,34-N-tetraphenyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxamide
CID 134989321
cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine
CID 134989588
N-(16,25,33-triacetamido-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide
CID 137286299
nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxamide
CID 138962526
Copper 2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine
CID 138962558
Nickel(II) 2,9,16,23-tetra(amino)phthalocyanine
CID 146014573

Frequently Asked Questions

What is the IUPAC name of nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide?
The IUPAC name of nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide (CID 138962528) is nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide.
What is the SMILES notation for nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide?
The canonical SMILES for nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide is CCCCCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(NC(=O)CCCCCCCCCCCCCCCCCC)cc41)-c1cc(NC(=O)CCCCCCCCCCCCCCCCCC)ccc1-3)c1cc(NC(=O)CCCCCCCCCCCCCCCCCC)ccc21.[Ni+2].
What is the InChIKey of nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide?
The InChIKey is BWLSBIFKRGFWRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C108H166N12O4.Ni/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-97(121)109-85-73-77-89-93(81-85)105-114-101(89)113-102-90-78-74-86(110-98(122)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-94(90)106(115-102)117-104-92-80-76-88(112-100(124)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)84-96(92)108(119-104)120-107-95-83-87(75-79-91(95)103(116-105)118-107)111-99(123)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3;/h73-84H,5-72H2,1-4H3,(H6,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124);/q;+2/p-2.
What are the key properties of nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide?
nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide has a molecular weight of 1753.27 g/mol, XLogP of 32.49, 72 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);N-[16,25,33-tris(nonadecanoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]nonadecanamide is sourced from PubChem (CID 138962528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).