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

C52H62N12O2 — CID 56954948

IUPACN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide
SMILESCCCCc1nc2c(N)nc3ccc(NC(=O)CCCCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C52H62N12O2/c1-3-5-11-43-61-47-49(63(43)31-35-19-15-33(29-53)16-20-35)39-27-37(23-25-41(39)59-51(47)55)57-45(65)13-9-7-8-10-14-46(66)58-38-24-26-42-40(28-38)50-48(52(56)60-42)62-44(12-6-4-2)64(50)32-36-21-17-34(30-54)18-22-36/h15-28H,3-14,29-32,53-54H2,1-2H3,(H2,55,59)(H2,56,60)(H,57,65)(H,58,66)
InChIKeyYGGCSYLKHRYAQN-UHFFFAOYSA-N
MW887.15 g/mol
LogP9.26
Rot. Bonds21

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

N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide (PubChem CID 56954948) has the molecular formula C52H62N12O2 and a molecular weight of 887.15 g/mol. Its IUPAC name is N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide
PubChem CID56954948
Molecular FormulaC52H62N12O2
Molecular Weight887.15 g/mol
Exact Mass886.51
IUPAC NameN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide
SMILESCCCCc1nc2c(N)nc3ccc(NC(=O)CCCCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C52H62N12O2/c1-3-5-11-43-61-47-49(63(43)31-35-19-15-33(29-53)16-20-35)39-27-37(23-25-41(39)59-51(47)55)57-45(65)13-9-7-8-10-14-46(66)58-38-24-26-42-40(28-38)50-48(52(56)60-42)62-44(12-6-4-2)64(50)32-36-21-17-34(30-54)18-22-36/h15-28H,3-14,29-32,53-54H2,1-2H3,(H2,55,59)(H2,56,60)(H,57,65)(H,58,66)
InChIKeyYGGCSYLKHRYAQN-UHFFFAOYSA-N
XLogP9.26
TPSA223.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500887.15
LogP ≤ 59.26
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]octanediamide?
The IUPAC name of N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide (CID 56954948) is N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide.
What is the SMILES notation for N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide?
The canonical SMILES for N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide is CCCCc1nc2c(N)nc3ccc(NC(=O)CCCCCCC(=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]octanediamide?
The InChIKey is YGGCSYLKHRYAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N12O2/c1-3-5-11-43-61-47-49(63(43)31-35-19-15-33(29-53)16-20-35)39-27-37(23-25-41(39)59-51(47)55)57-45(65)13-9-7-8-10-14-46(66)58-38-24-26-42-40(28-38)50-48(52(56)60-42)62-44(12-6-4-2)64(50)32-36-21-17-34(30-54)18-22-36/h15-28H,3-14,29-32,53-54H2,1-2H3,(H2,55,59)(H2,56,60)(H,57,65)(H,58,66).
What are the key properties of N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide?
N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]octanediamide has a molecular weight of 887.15 g/mol, XLogP of 9.26, 21 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]octanediamide is sourced from PubChem (CID 56954948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).