N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide

C50H58N12O2 — CID 56954833

IUPACN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide
SMILESCCCCc1nc2c(N)nc3ccc(NC(=O)CCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C50H58N12O2/c1-3-5-9-41-59-45-47(61(41)29-33-17-13-31(27-51)14-18-33)37-25-35(21-23-39(37)57-49(45)53)55-43(63)11-7-8-12-44(64)56-36-22-24-40-38(26-36)48-46(50(54)58-40)60-42(10-6-4-2)62(48)30-34-19-15-32(28-52)16-20-34/h13-26H,3-12,27-30,51-52H2,1-2H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64)
InChIKeyQCOVBISRDOKFGU-UHFFFAOYSA-N
MW859.10 g/mol
LogP8.48
Rot. Bonds19

About N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide

N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide (PubChem CID 56954833) has the molecular formula C50H58N12O2 and a molecular weight of 859.10 g/mol. Its IUPAC name is N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide
PubChem CID56954833
Molecular FormulaC50H58N12O2
Molecular Weight859.10 g/mol
Exact Mass858.48
IUPAC NameN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide
SMILESCCCCc1nc2c(N)nc3ccc(NC(=O)CCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C50H58N12O2/c1-3-5-9-41-59-45-47(61(41)29-33-17-13-31(27-51)14-18-33)37-25-35(21-23-39(37)57-49(45)53)55-43(63)11-7-8-12-44(64)56-36-22-24-40-38(26-36)48-46(50(54)58-40)60-42(10-6-4-2)62(48)30-34-19-15-32(28-52)16-20-34/h13-26H,3-12,27-30,51-52H2,1-2H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64)
InChIKeyQCOVBISRDOKFGU-UHFFFAOYSA-N
XLogP8.48
TPSA223.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500859.10
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide?
The IUPAC name of N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide (CID 56954833) is N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide.
What is the SMILES notation for N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide?
The canonical SMILES for N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide is CCCCc1nc2c(N)nc3ccc(NC(=O)CCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1.
What is the InChIKey of N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide?
The InChIKey is QCOVBISRDOKFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N12O2/c1-3-5-9-41-59-45-47(61(41)29-33-17-13-31(27-51)14-18-33)37-25-35(21-23-39(37)57-49(45)53)55-43(63)11-7-8-12-44(64)56-36-22-24-40-38(26-36)48-46(50(54)58-40)60-42(10-6-4-2)62(48)30-34-19-15-32(28-52)16-20-34/h13-26H,3-12,27-30,51-52H2,1-2H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64).
What are the key properties of N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide?
N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide has a molecular weight of 859.10 g/mol, XLogP of 8.48, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]hexanediamide is sourced from PubChem (CID 56954833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).