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

C56H70N12O2 — CID 56954949

IUPACN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide
SMILESCCCCc1nc2c(N)nc3ccc(NC(=O)CCCCCCCCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C56H70N12O2/c1-3-5-15-47-65-51-53(67(47)35-39-23-19-37(33-57)20-24-39)43-31-41(27-29-45(43)63-55(51)59)61-49(69)17-13-11-9-7-8-10-12-14-18-50(70)62-42-28-30-46-44(32-42)54-52(56(60)64-46)66-48(16-6-4-2)68(54)36-40-25-21-38(34-58)22-26-40/h19-32H,3-18,33-36,57-58H2,1-2H3,(H2,59,63)(H2,60,64)(H,61,69)(H,62,70)
InChIKeyDVIABSQMRNJBIA-UHFFFAOYSA-N
MW943.26 g/mol
LogP10.82
Rot. Bonds25

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

N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide (PubChem CID 56954949) has the molecular formula C56H70N12O2 and a molecular weight of 943.26 g/mol. Its IUPAC name is N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide.

Molecular Properties

Compound NameN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide
PubChem CID56954949
Molecular FormulaC56H70N12O2
Molecular Weight943.26 g/mol
Exact Mass942.57
IUPAC NameN,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide
SMILESCCCCc1nc2c(N)nc3ccc(NC(=O)CCCCCCCCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C56H70N12O2/c1-3-5-15-47-65-51-53(67(47)35-39-23-19-37(33-57)20-24-39)43-31-41(27-29-45(43)63-55(51)59)61-49(69)17-13-11-9-7-8-10-12-14-18-50(70)62-42-28-30-46-44(32-42)54-52(56(60)64-46)66-48(16-6-4-2)68(54)36-40-25-21-38(34-58)22-26-40/h19-32H,3-18,33-36,57-58H2,1-2H3,(H2,59,63)(H2,60,64)(H,61,69)(H,62,70)
InChIKeyDVIABSQMRNJBIA-UHFFFAOYSA-N
XLogP10.82
TPSA223.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500943.26
LogP ≤ 510.82
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]dodecanediamide?
The IUPAC name of N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide (CID 56954949) is N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide.
What is the SMILES notation for N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide?
The canonical SMILES for N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide is CCCCc1nc2c(N)nc3ccc(NC(=O)CCCCCCCCCCC(=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]dodecanediamide?
The InChIKey is DVIABSQMRNJBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70N12O2/c1-3-5-15-47-65-51-53(67(47)35-39-23-19-37(33-57)20-24-39)43-31-41(27-29-45(43)63-55(51)59)61-49(69)17-13-11-9-7-8-10-12-14-18-50(70)62-42-28-30-46-44(32-42)54-52(56(60)64-46)66-48(16-6-4-2)68(54)36-40-25-21-38(34-58)22-26-40/h19-32H,3-18,33-36,57-58H2,1-2H3,(H2,59,63)(H2,60,64)(H,61,69)(H,62,70).
What are the key properties of N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide?
N,N'-bis[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-8-yl]dodecanediamide has a molecular weight of 943.26 g/mol, XLogP of 10.82, 25 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]dodecanediamide is sourced from PubChem (CID 56954949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).