N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine

C42H48N4+2 — CID 10328243

IUPACN-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine
SMILESc1ccc(CNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCc4ccccc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C42H46N4/c1(3-5-17-29-45-31-27-39(37-23-13-15-25-41(37)45)43-33-35-19-9-7-10-20-35)2-4-6-18-30-46-32-28-40(38-24-14-16-26-42(38)46)44-34-36-21-11-8-12-22-36/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2
InChIKeyVCGTYQILGQPBTQ-UHFFFAOYSA-P
MW608.87 g/mol
LogP9.61
Rot. Bonds17

About N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine

N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine (PubChem CID 10328243) has the molecular formula C42H48N4+2 and a molecular weight of 608.87 g/mol. Its IUPAC name is N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine.

Molecular Properties

Compound NameN-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine
PubChem CID10328243
Molecular FormulaC42H48N4+2
Molecular Weight608.87 g/mol
Exact Mass608.39
IUPAC NameN-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine
SMILESc1ccc(CNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCc4ccccc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C42H46N4/c1(3-5-17-29-45-31-27-39(37-23-13-15-25-41(37)45)43-33-35-19-9-7-10-20-35)2-4-6-18-30-46-32-28-40(38-24-14-16-26-42(38)46)44-34-36-21-11-8-12-22-36/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2
InChIKeyVCGTYQILGQPBTQ-UHFFFAOYSA-P
XLogP9.61
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 ≤ 59.61
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine?
The IUPAC name of N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine (CID 10328243) is N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine.
What is the SMILES notation for N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine?
The canonical SMILES for N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine is c1ccc(CNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCc4ccccc4)c4ccccc43)c3ccccc23)cc1.
What is the InChIKey of N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine?
The InChIKey is VCGTYQILGQPBTQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H46N4/c1(3-5-17-29-45-31-27-39(37-23-13-15-25-41(37)45)43-33-35-19-9-7-10-20-35)2-4-6-18-30-46-32-28-40(38-24-14-16-26-42(38)46)44-34-36-21-11-8-12-22-36/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2.
What are the key properties of N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine?
N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine has a molecular weight of 608.87 g/mol, XLogP of 9.61, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine is sourced from PubChem (CID 10328243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).