N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide

C42H62N8O2 — CID 10101320

IUPACN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide
SMILESCCN(CC)CCCC(C)Nc1ccnc2ccc(NC(=O)CCCCC(=O)Nc3ccc4nccc(NC(C)CCCN(CC)CC)c4c3)cc12
InChIInChI=1S/C42H62N8O2/c1-7-49(8-2)27-13-15-31(5)45-39-23-25-43-37-21-19-33(29-35(37)39)47-41(51)17-11-12-18-42(52)48-34-20-22-38-36(30-34)40(24-26-44-38)46-32(6)16-14-28-50(9-3)10-4/h19-26,29-32H,7-18,27-28H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)(H,48,52)
InChIKeyICNWHIPSCVATEF-UHFFFAOYSA-N
MW711.01 g/mol
LogP8.77
Rot. Bonds23

About N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide

N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide (PubChem CID 10101320) has the molecular formula C42H62N8O2 and a molecular weight of 711.01 g/mol. Its IUPAC name is N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide
PubChem CID10101320
Molecular FormulaC42H62N8O2
Molecular Weight711.01 g/mol
Exact Mass710.50
IUPAC NameN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide
SMILESCCN(CC)CCCC(C)Nc1ccnc2ccc(NC(=O)CCCCC(=O)Nc3ccc4nccc(NC(C)CCCN(CC)CC)c4c3)cc12
InChIInChI=1S/C42H62N8O2/c1-7-49(8-2)27-13-15-31(5)45-39-23-25-43-37-21-19-33(29-35(37)39)47-41(51)17-11-12-18-42(52)48-34-20-22-38-36(30-34)40(24-26-44-38)46-32(6)16-14-28-50(9-3)10-4/h19-26,29-32H,7-18,27-28H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)(H,48,52)
InChIKeyICNWHIPSCVATEF-UHFFFAOYSA-N
XLogP8.77
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.01
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide?
The IUPAC name of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide (CID 10101320) is N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide.
What is the SMILES notation for N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide?
The canonical SMILES for N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide is CCN(CC)CCCC(C)Nc1ccnc2ccc(NC(=O)CCCCC(=O)Nc3ccc4nccc(NC(C)CCCN(CC)CC)c4c3)cc12.
What is the InChIKey of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide?
The InChIKey is ICNWHIPSCVATEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N8O2/c1-7-49(8-2)27-13-15-31(5)45-39-23-25-43-37-21-19-33(29-35(37)39)47-41(51)17-11-12-18-42(52)48-34-20-22-38-36(30-34)40(24-26-44-38)46-32(6)16-14-28-50(9-3)10-4/h19-26,29-32H,7-18,27-28H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)(H,48,52).
What are the key properties of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide?
N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide has a molecular weight of 711.01 g/mol, XLogP of 8.77, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide is sourced from PubChem (CID 10101320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).