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

C44H66N8O2 — CID 10350044

IUPACN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide
SMILESCCN(CC)CCCC(C)Nc1ccnc2ccc(NC(=O)CCCCCCC(=O)Nc3ccc4nccc(NC(C)CCCN(CC)CC)c4c3)cc12
InChIInChI=1S/C44H66N8O2/c1-7-51(8-2)29-15-17-33(5)47-41-25-27-45-39-23-21-35(31-37(39)41)49-43(53)19-13-11-12-14-20-44(54)50-36-22-24-40-38(32-36)42(26-28-46-40)48-34(6)18-16-30-52(9-3)10-4/h21-28,31-34H,7-20,29-30H2,1-6H3,(H,45,47)(H,46,48)(H,49,53)(H,50,54)
InChIKeyKJFCMBIYKJOOPI-UHFFFAOYSA-N
MW739.07 g/mol
LogP9.55
Rot. Bonds25

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

N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide (PubChem CID 10350044) has the molecular formula C44H66N8O2 and a molecular weight of 739.07 g/mol. Its IUPAC name is N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide
PubChem CID10350044
Molecular FormulaC44H66N8O2
Molecular Weight739.07 g/mol
Exact Mass738.53
IUPAC NameN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide
SMILESCCN(CC)CCCC(C)Nc1ccnc2ccc(NC(=O)CCCCCCC(=O)Nc3ccc4nccc(NC(C)CCCN(CC)CC)c4c3)cc12
InChIInChI=1S/C44H66N8O2/c1-7-51(8-2)29-15-17-33(5)47-41-25-27-45-39-23-21-35(31-37(39)41)49-43(53)19-13-11-12-14-20-44(54)50-36-22-24-40-38(32-36)42(26-28-46-40)48-34(6)18-16-30-52(9-3)10-4/h21-28,31-34H,7-20,29-30H2,1-6H3,(H,45,47)(H,46,48)(H,49,53)(H,50,54)
InChIKeyKJFCMBIYKJOOPI-UHFFFAOYSA-N
XLogP9.55
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.07
LogP ≤ 59.55
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]octanediamide?
The IUPAC name of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide (CID 10350044) is N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide.
What is the SMILES notation for N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide?
The canonical SMILES for N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide is CCN(CC)CCCC(C)Nc1ccnc2ccc(NC(=O)CCCCCCC(=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]octanediamide?
The InChIKey is KJFCMBIYKJOOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N8O2/c1-7-51(8-2)29-15-17-33(5)47-41-25-27-45-39-23-21-35(31-37(39)41)49-43(53)19-13-11-12-14-20-44(54)50-36-22-24-40-38(32-36)42(26-28-46-40)48-34(6)18-16-30-52(9-3)10-4/h21-28,31-34H,7-20,29-30H2,1-6H3,(H,45,47)(H,46,48)(H,49,53)(H,50,54).
What are the key properties of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide?
N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide has a molecular weight of 739.07 g/mol, XLogP of 9.55, 25 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]octanediamide is sourced from PubChem (CID 10350044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).