22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine

C37H54N18 — CID 15467945

IUPAC22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine
SMILESCCCCCNc1nc2nc(n1)N1CCN(CC1)c1nc(NCC(C)C)nc(n1)N1CCN(CC1)c1nc(NCc3ccccc3)nc(n1)N1CCN2CC1
InChIInChI=1S/C37H54N18/c1-4-5-9-12-38-29-41-32-47-33(42-29)51-15-19-54(20-16-51)36-45-31(40-26-28-10-7-6-8-11-28)46-37(49-36)55-23-21-53(22-24-55)35-44-30(39-25-27(2)3)43-34(48-35)52-17-13-50(32)14-18-52/h6-8,10-11,27H,4-5,9,12-26H2,1-3H3,(H,38,41,42,47)(H,39,43,44,48)(H,40,45,46,49)
InChIKeyTZKMGMXYEOIKNG-UHFFFAOYSA-N
MW750.97 g/mol
LogP2.82
Rot. Bonds11

About 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine

22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine (PubChem CID 15467945) has the molecular formula C37H54N18 and a molecular weight of 750.97 g/mol. Its IUPAC name is 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine.

Molecular Properties

Compound Name22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine
PubChem CID15467945
Molecular FormulaC37H54N18
Molecular Weight750.97 g/mol
Exact Mass750.48
IUPAC Name22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine
SMILESCCCCCNc1nc2nc(n1)N1CCN(CC1)c1nc(NCC(C)C)nc(n1)N1CCN(CC1)c1nc(NCc3ccccc3)nc(n1)N1CCN2CC1
InChIInChI=1S/C37H54N18/c1-4-5-9-12-38-29-41-32-47-33(42-29)51-15-19-54(20-16-51)36-45-31(40-26-28-10-7-6-8-11-28)46-37(49-36)55-23-21-53(22-24-55)35-44-30(39-25-27(2)3)43-34(48-35)52-17-13-50(32)14-18-52/h6-8,10-11,27H,4-5,9,12-26H2,1-3H3,(H,38,41,42,47)(H,39,43,44,48)(H,40,45,46,49)
InChIKeyTZKMGMXYEOIKNG-UHFFFAOYSA-N
XLogP2.82
TPSA171.54 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.97
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine with MolForge

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Related Compounds

22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine
CID 11018712
4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
CID 11093629
22-chloro-4-N,13-N-didodecyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2,4,6(36),11(33),12,14,20,22,24(30)-nonaene-4,13-diamine
CID 101021286
2-N-benzyl-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80771043
2-N-hexyl-6-morpholin-4-yl-4-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
CID 2172668
N-pentyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898903
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
N-pentyl-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934269
4-N-ethyl-2-N-(2-methylpropyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80770163
4-methyl-N-pentyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922177
N-(2-methylpropyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112933703
2-N-(2-methylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80769665

Frequently Asked Questions

What is the IUPAC name of 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine?
The IUPAC name of 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine (CID 15467945) is 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine.
What is the SMILES notation for 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine?
The canonical SMILES for 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine is CCCCCNc1nc2nc(n1)N1CCN(CC1)c1nc(NCC(C)C)nc(n1)N1CCN(CC1)c1nc(NCc3ccccc3)nc(n1)N1CCN2CC1.
What is the InChIKey of 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine?
The InChIKey is TZKMGMXYEOIKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N18/c1-4-5-9-12-38-29-41-32-47-33(42-29)51-15-19-54(20-16-51)36-45-31(40-26-28-10-7-6-8-11-28)46-37(49-36)55-23-21-53(22-24-55)35-44-30(39-25-27(2)3)43-34(48-35)52-17-13-50(32)14-18-52/h6-8,10-11,27H,4-5,9,12-26H2,1-3H3,(H,38,41,42,47)(H,39,43,44,48)(H,40,45,46,49).
What are the key properties of 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine?
22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine has a molecular weight of 750.97 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 22-N-benzyl-13-N-(2-methylpropyl)-4-N-pentyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2(36),3,5,11(33),12,14,20,22,24(30)-nonaene-4,13,22-triamine is sourced from PubChem (CID 15467945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).