N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide

C50H56N10O2 — CID 56954729

IUPACN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C50H56N10O2/c1-3-5-17-41-57-45-47(37-13-7-9-15-39(37)55-49(45)51)59(41)31-35-25-21-33(22-26-35)29-53-43(61)19-11-12-20-44(62)54-30-34-23-27-36(28-24-34)32-60-42(18-6-4-2)58-46-48(60)38-14-8-10-16-40(38)56-50(46)52/h7-10,13-16,21-28H,3-6,11-12,17-20,29-32H2,1-2H3,(H2,51,55)(H2,52,56)(H,53,61)(H,54,62)
InChIKeyGLOKCLINUGIGNZ-UHFFFAOYSA-N
MW829.07 g/mol
LogP8.92
Rot. Bonds19

About N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide

N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide (PubChem CID 56954729) has the molecular formula C50H56N10O2 and a molecular weight of 829.07 g/mol. Its IUPAC name is N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide
PubChem CID56954729
Molecular FormulaC50H56N10O2
Molecular Weight829.07 g/mol
Exact Mass828.46
IUPAC NameN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C50H56N10O2/c1-3-5-17-41-57-45-47(37-13-7-9-15-39(37)55-49(45)51)59(41)31-35-25-21-33(22-26-35)29-53-43(61)19-11-12-20-44(62)54-30-34-23-27-36(28-24-34)32-60-42(18-6-4-2)58-46-48(60)38-14-8-10-16-40(38)56-50(46)52/h7-10,13-16,21-28H,3-6,11-12,17-20,29-32H2,1-2H3,(H2,51,55)(H2,52,56)(H,53,61)(H,54,62)
InChIKeyGLOKCLINUGIGNZ-UHFFFAOYSA-N
XLogP8.92
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.07
LogP ≤ 58.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide?
The IUPAC name of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide (CID 56954729) is N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide.
What is the SMILES notation for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide?
The canonical SMILES for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1.
What is the InChIKey of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide?
The InChIKey is GLOKCLINUGIGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N10O2/c1-3-5-17-41-57-45-47(37-13-7-9-15-39(37)55-49(45)51)59(41)31-35-25-21-33(22-26-35)29-53-43(61)19-11-12-20-44(62)54-30-34-23-27-36(28-24-34)32-60-42(18-6-4-2)58-46-48(60)38-14-8-10-16-40(38)56-50(46)52/h7-10,13-16,21-28H,3-6,11-12,17-20,29-32H2,1-2H3,(H2,51,55)(H2,52,56)(H,53,61)(H,54,62).
What are the key properties of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide?
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide has a molecular weight of 829.07 g/mol, XLogP of 8.92, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 56954729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).