1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate

C28H34I2N4O — CID 141305171

IUPAC1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate
SMILESCc1cc(NCCCCCCCC(I)(I)Nc2cc(C)nc3ccccc23)c2ccccc2n1.O
InChIInChI=1S/C28H32I2N4.H2O/c1-20-18-26(22-12-6-8-14-24(22)32-20)31-17-11-5-3-4-10-16-28(29,30)34-27-19-21(2)33-25-15-9-7-13-23(25)27;/h6-9,12-15,18-19H,3-5,10-11,16-17H2,1-2H3,(H,31,32)(H,33,34);1H2
InChIKeyCIDKGXDVNYUYHJ-UHFFFAOYSA-N
MW696.42 g/mol
LogP7.96
Rot. Bonds11

About 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate

1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate (PubChem CID 141305171) has the molecular formula C28H34I2N4O and a molecular weight of 696.42 g/mol. Its IUPAC name is 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate.

Molecular Properties

Compound Name1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate
PubChem CID141305171
Molecular FormulaC28H34I2N4O
Molecular Weight696.42 g/mol
Exact Mass696.08
IUPAC Name1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate
SMILESCc1cc(NCCCCCCCC(I)(I)Nc2cc(C)nc3ccccc23)c2ccccc2n1.O
InChIInChI=1S/C28H32I2N4.H2O/c1-20-18-26(22-12-6-8-14-24(22)32-20)31-17-11-5-3-4-10-16-28(29,30)34-27-19-21(2)33-25-15-9-7-13-23(25)27;/h6-9,12-15,18-19H,3-5,10-11,16-17H2,1-2H3,(H,31,32)(H,33,34);1H2
InChIKeyCIDKGXDVNYUYHJ-UHFFFAOYSA-N
XLogP7.96
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.42
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
N-(4-chlorobutyl)-2-methylquinolin-4-amine
CID 106845127
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 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate?
The IUPAC name of 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate (CID 141305171) is 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate.
What is the SMILES notation for 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate?
The canonical SMILES for 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate is Cc1cc(NCCCCCCCC(I)(I)Nc2cc(C)nc3ccccc23)c2ccccc2n1.O.
What is the InChIKey of 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate?
The InChIKey is CIDKGXDVNYUYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32I2N4.H2O/c1-20-18-26(22-12-6-8-14-24(22)32-20)31-17-11-5-3-4-10-16-28(29,30)34-27-19-21(2)33-25-15-9-7-13-23(25)27;/h6-9,12-15,18-19H,3-5,10-11,16-17H2,1-2H3,(H,31,32)(H,33,34);1H2.
What are the key properties of 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate?
1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate has a molecular weight of 696.42 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diiodo-N,N'-bis(2-methylquinolin-4-yl)octane-1,8-diamine;hydrate is sourced from PubChem (CID 141305171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).