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

C45H76ClN17 — CID 101021286

IUPAC22-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
SMILESCCCCCCCCCCCCNc1nc2nc(n1)N1CCN(CC1)c1nc(NCCCCCCCCCCCC)nc(n1)N1CCN(CC1)c1nc(Cl)nc(n1)N1CCN2CC1
InChIInChI=1S/C45H76ClN17/c1-3-5-7-9-11-13-15-17-19-21-23-47-38-51-42-56-44(53-38)62-33-35-63(36-34-62)45-54-39(48-24-22-20-18-16-14-12-10-8-6-4-2)52-43(57-45)61-31-27-59(28-32-61)41-50-37(46)49-40(55-41)58-25-29-60(42)30-26-58/h3-36H2,1-2H3,(H,47,51,53,56)(H,48,52,54,57)
InChIKeyUZCOOYUQPDPPKM-UHFFFAOYSA-N
MW890.67 g/mol
LogP7.85
Rot. Bonds24

About 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

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 (PubChem CID 101021286) has the molecular formula C45H76ClN17 and a molecular weight of 890.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-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
PubChem CID101021286
Molecular FormulaC45H76ClN17
Molecular Weight890.67 g/mol
Exact Mass889.62
IUPAC Name22-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
SMILESCCCCCCCCCCCCNc1nc2nc(n1)N1CCN(CC1)c1nc(NCCCCCCCCCCCC)nc(n1)N1CCN(CC1)c1nc(Cl)nc(n1)N1CCN2CC1
InChIInChI=1S/C45H76ClN17/c1-3-5-7-9-11-13-15-17-19-21-23-47-38-51-42-56-44(53-38)62-33-35-63(36-34-62)45-54-39(48-24-22-20-18-16-14-12-10-8-6-4-2)52-43(57-45)61-31-27-59(28-32-61)41-50-37(46)49-40(55-41)58-25-29-60(42)30-26-58/h3-36H2,1-2H3,(H,47,51,53,56)(H,48,52,54,57)
InChIKeyUZCOOYUQPDPPKM-UHFFFAOYSA-N
XLogP7.85
TPSA159.51 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.67
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 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

5-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]pentan-1-ol
CID 107318317
N-(2-butoxyethyl)-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 62863300
6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 113336801
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
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
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
4-chloro-N-dodecyl-6-(3-methylimidazol-3-ium-1-yl)-1,3,5-triazin-2-amine
CID 163397782
4-chloro-6-(3,3-dimethylpiperidin-1-yl)-N-propyl-1,3,5-triazin-2-amine
CID 80835002
N-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-N',N'-diethylethane-1,2-diamine
CID 62870216
2-[1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]oxyethanol
CID 82689356
4-chloro-N-(2-ethylhexyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 107817609
N-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N',N'-diethylethane-1,2-diamine
CID 62870217

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCNc1nc2nc(n1)N1CCN(CC1)c1nc(NCCCCCCCCCCCC)nc(n1)N1CCN(CC1)c1nc(Cl)nc(n1)N1CCN2CC1.
What is the InChIKey of 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?
The InChIKey is UZCOOYUQPDPPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H76ClN17/c1-3-5-7-9-11-13-15-17-19-21-23-47-38-51-42-56-44(53-38)62-33-35-63(36-34-62)45-54-39(48-24-22-20-18-16-14-12-10-8-6-4-2)52-43(57-45)61-31-27-59(28-32-61)41-50-37(46)49-40(55-41)58-25-29-60(42)30-26-58/h3-36H2,1-2H3,(H,47,51,53,56)(H,48,52,54,57).
What are the key properties of 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?
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 has a molecular weight of 890.67 g/mol, XLogP of 7.85, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101021286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).