N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine

C42H48N4+2 — CID 10605201

IUPACN,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine
SMILESc1ccc(C[n+]2ccc(NCCCCCCCCCCNc3cc[n+](Cc4ccccc4)c4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C42H46N4/c1(3-5-17-29-43-39-27-31-45(33-35-19-9-7-10-20-35)41-25-15-13-23-37(39)41)2-4-6-18-30-44-40-28-32-46(34-36-21-11-8-12-22-36)42-26-16-14-24-38(40)42/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2
InChIKeyJFTHHZLVWUKENE-UHFFFAOYSA-P
MW608.87 g/mol
LogP9.31
Rot. Bonds17

About N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine

N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine (PubChem CID 10605201) has the molecular formula C42H48N4+2 and a molecular weight of 608.87 g/mol. Its IUPAC name is N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine.

Molecular Properties

Compound NameN,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine
PubChem CID10605201
Molecular FormulaC42H48N4+2
Molecular Weight608.87 g/mol
Exact Mass608.39
IUPAC NameN,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine
SMILESc1ccc(C[n+]2ccc(NCCCCCCCCCCNc3cc[n+](Cc4ccccc4)c4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C42H46N4/c1(3-5-17-29-43-39-27-31-45(33-35-19-9-7-10-20-35)41-25-15-13-23-37(39)41)2-4-6-18-30-44-40-28-32-46(34-36-21-11-8-12-22-36)42-26-16-14-24-38(40)42/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2
InChIKeyJFTHHZLVWUKENE-UHFFFAOYSA-P
XLogP9.31
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dequalinium Chloride
CID 10649
Acriflavine
CID 443101
Dequalinium
CID 2993
5-Aminoquinoline
CID 11911
JP1302
CID 540335
Rsm-932A
CID 11239948
Bis(7)-tacrine
CID 9549196
4-Aminoquinoline
CID 68476
4-Piperazin-1-yl-quinoline
CID 1534386
9-Acridinamine, N-(phenylmethyl)-
CID 149800
Quinolinium, 1-(phenylmethyl)-, chloride (1:1)
CID 85025
Quindecamine
CID 21943

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine?
The IUPAC name of N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine (CID 10605201) is N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine.
What is the SMILES notation for N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine?
The canonical SMILES for N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine is c1ccc(C[n+]2ccc(NCCCCCCCCCCNc3cc[n+](Cc4ccccc4)c4ccccc34)c3ccccc32)cc1.
What is the InChIKey of N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine?
The InChIKey is JFTHHZLVWUKENE-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H46N4/c1(3-5-17-29-43-39-27-31-45(33-35-19-9-7-10-20-35)41-25-15-13-23-37(39)41)2-4-6-18-30-44-40-28-32-46(34-36-21-11-8-12-22-36)42-26-16-14-24-38(40)42/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2.
What are the key properties of N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine?
N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine has a molecular weight of 608.87 g/mol, XLogP of 9.31, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-benzylquinolin-1-ium-4-yl)decane-1,10-diamine is sourced from PubChem (CID 10605201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).