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

C52H60N10O2 — CID 56954730

IUPACN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C52H60N10O2/c1-3-5-19-43-59-47-49(39-15-11-13-17-41(39)57-51(47)53)61(43)33-37-27-23-35(24-28-37)31-55-45(63)21-9-7-8-10-22-46(64)56-32-36-25-29-38(30-26-36)34-62-44(20-6-4-2)60-48-50(62)40-16-12-14-18-42(40)58-52(48)54/h11-18,23-30H,3-10,19-22,31-34H2,1-2H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64)
InChIKeyVVUOLQLRNRMEJG-UHFFFAOYSA-N
MW857.12 g/mol
LogP9.70
Rot. Bonds21

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

N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide (PubChem CID 56954730) has the molecular formula C52H60N10O2 and a molecular weight of 857.12 g/mol. Its IUPAC name is N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide
PubChem CID56954730
Molecular FormulaC52H60N10O2
Molecular Weight857.12 g/mol
Exact Mass856.49
IUPAC NameN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C52H60N10O2/c1-3-5-19-43-59-47-49(39-15-11-13-17-41(39)57-51(47)53)61(43)33-37-27-23-35(24-28-37)31-55-45(63)21-9-7-8-10-22-46(64)56-32-36-25-29-38(30-26-36)34-62-44(20-6-4-2)60-48-50(62)40-16-12-14-18-42(40)58-52(48)54/h11-18,23-30H,3-10,19-22,31-34H2,1-2H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64)
InChIKeyVVUOLQLRNRMEJG-UHFFFAOYSA-N
XLogP9.70
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.12
LogP ≤ 59.70
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]octanediamide?
The IUPAC name of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide (CID 56954730) is N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide.
What is the SMILES notation for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide?
The canonical SMILES for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCCCC(=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]octanediamide?
The InChIKey is VVUOLQLRNRMEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N10O2/c1-3-5-19-43-59-47-49(39-15-11-13-17-41(39)57-51(47)53)61(43)33-37-27-23-35(24-28-37)31-55-45(63)21-9-7-8-10-22-46(64)56-32-36-25-29-38(30-26-36)34-62-44(20-6-4-2)60-48-50(62)40-16-12-14-18-42(40)58-52(48)54/h11-18,23-30H,3-10,19-22,31-34H2,1-2H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64).
What are the key properties of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide?
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide has a molecular weight of 857.12 g/mol, XLogP of 9.70, 21 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]octanediamide is sourced from PubChem (CID 56954730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).