bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate

C124H162N16O — CID 158378182

IUPACbis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate
SMILESCc1cc(NCCCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.O
InChIInChI=1S/2C32H42N4.2C30H38N4.H2O/c2*1-25-23-31(27-17-11-13-19-29(27)35-25)33-21-15-9-7-5-3-4-6-8-10-16-22-34-32-24-26(2)36-30-20-14-12-18-28(30)32;2*1-23-21-29(25-15-9-11-17-27(25)33-23)31-19-13-7-5-3-4-6-8-14-20-32-30-22-24(2)34-28-18-12-10-16-26(28)30;/h2*11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3,(H,33,35)(H,34,36);2*9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3,(H,31,33)(H,32,34);1H2
InChIKeyCIVVURJTCKQPTD-UHFFFAOYSA-N
MW1892.77 g/mol
LogP32.91
Rot. Bonds56

About bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate

bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate (PubChem CID 158378182) has the molecular formula C124H162N16O and a molecular weight of 1892.77 g/mol. Its IUPAC name is bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate.

Molecular Properties

Compound Namebis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate
PubChem CID158378182
Molecular FormulaC124H162N16O
Molecular Weight1892.77 g/mol
Exact Mass1891.31
IUPAC Namebis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate
SMILESCc1cc(NCCCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.O
InChIInChI=1S/2C32H42N4.2C30H38N4.H2O/c2*1-25-23-31(27-17-11-13-19-29(27)35-25)33-21-15-9-7-5-3-4-6-8-10-16-22-34-32-24-26(2)36-30-20-14-12-18-28(30)32;2*1-23-21-29(25-15-9-11-17-27(25)33-23)31-19-13-7-5-3-4-6-8-14-20-32-30-22-24(2)34-28-18-12-10-16-26(28)30;/h2*11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3,(H,33,35)(H,34,36);2*9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3,(H,31,33)(H,32,34);1H2
InChIKeyCIVVURJTCKQPTD-UHFFFAOYSA-N
XLogP32.91
TPSA230.86 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds56
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001892.77
LogP ≤ 532.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate with MolForge

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Related Compounds

N-(4-chlorobutyl)-2-methylquinolin-4-amine
CID 106845127
1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate
CID 141305171
N-(3,7-dimethylnaphthalen-1-yl)-N'-(2-methylquinolin-4-yl)pentane-1,5-diamine
CID 71210633
methyl 6-[(2-methylquinolin-4-yl)amino]hexanoate
CID 60716333
4-[(2-methylquinolin-4-yl)amino]butanoic acid
CID 43419953
2-methyl-N-(3-methylsulfonylpropyl)quinolin-4-amine
CID 54904913
N'-(2-methylquinolin-4-yl)ethane-1,2-diamine;dihydrochloride
CID 46735889
N-[3-[(2-methylquinolin-4-yl)amino]propyl]ethanesulfonamide
CID 49431740
N-(3-butoxypropyl)-2-methylquinolin-4-amine
CID 112810282
N-(2-methylquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664297
N-(5-chloro-4-methylpentyl)-2-methylquinolin-4-amine
CID 114150940
2-methyl-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10859009

Frequently Asked Questions

What is the IUPAC name of bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate?
The IUPAC name of bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate (CID 158378182) is bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate.
What is the SMILES notation for bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate?
The canonical SMILES for bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate is Cc1cc(NCCCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1.O.
What is the InChIKey of bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate?
The InChIKey is CIVVURJTCKQPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H42N4.2C30H38N4.H2O/c2*1-25-23-31(27-17-11-13-19-29(27)35-25)33-21-15-9-7-5-3-4-6-8-10-16-22-34-32-24-26(2)36-30-20-14-12-18-28(30)32;2*1-23-21-29(25-15-9-11-17-27(25)33-23)31-19-13-7-5-3-4-6-8-14-20-32-30-22-24(2)34-28-18-12-10-16-26(28)30;/h2*11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3,(H,33,35)(H,34,36);2*9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3,(H,31,33)(H,32,34);1H2.
What are the key properties of bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate?
bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate has a molecular weight of 1892.77 g/mol, XLogP of 32.91, 56 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate is sourced from PubChem (CID 158378182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).