N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine

C29H45N6O5PS — CID 158698845

IUPACN-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine
SMILESCCCOP(OCCCCN1c2cc(OC)c(/N=N/c3ncc([N+](=O)[O-])s3)cc2C(C)=CC1(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C29H45N6O5PS/c1-10-14-39-41(34(20(2)3)21(4)5)40-15-12-11-13-33-25-17-26(38-9)24(16-23(25)22(6)18-29(33,7)8)31-32-28-30-19-27(42-28)35(36)37/h16-21H,10-15H2,1-9H3/b32-31+
InChIKeyUSEBNFBXBKMANU-QNEJGDQOSA-N
MW620.76 g/mol
LogP9.05
Rot. Bonds16

About N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine

N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 158698845) has the molecular formula C29H45N6O5PS and a molecular weight of 620.76 g/mol. Its IUPAC name is N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine
PubChem CID158698845
Molecular FormulaC29H45N6O5PS
Molecular Weight620.76 g/mol
Exact Mass620.29
IUPAC NameN-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine
SMILESCCCOP(OCCCCN1c2cc(OC)c(/N=N/c3ncc([N+](=O)[O-])s3)cc2C(C)=CC1(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C29H45N6O5PS/c1-10-14-39-41(34(20(2)3)21(4)5)40-15-12-11-13-33-25-17-26(38-9)24(16-23(25)22(6)18-29(33,7)8)31-32-28-30-19-27(42-28)35(36)37/h16-21H,10-15H2,1-9H3/b32-31+
InChIKeyUSEBNFBXBKMANU-QNEJGDQOSA-N
XLogP9.05
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile
CID 122595747
(1-butyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-(2-methoxy-4-nitrophenyl)diazene;(1-butyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-(4-nitrophenyl)diazene;(1-butyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-(4-nitrophenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]quinolin-1-yl]butanoate;N-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine;N-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine
CID 159055654
4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite
CID 122595947
(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-1-yl]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile;2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile;2-[[7-methoxy-2,2,4-trimethyl-1-(4-oxopentyl)quinolin-6-yl]diazenyl]-5-nitrobenzonitrile;2-[(7-methoxy-2,2,4-trimethyl-1-pentylquinolin-6-yl)diazenyl]-5-nitrobenzonitrile;(7-methoxy-2,2,4-trimethyl-1-pentylquinolin-6-yl)-(4-nitrophenyl)diazene
CID 160868471
4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile
CID 145163531
2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile
CID 122595725
4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid
CID 122590154
(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]quinolin-1-yl]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[N-methyl-4-[(2-nitrophenyl)diazenyl]anilino]butanoate
CID 163626287
(2,4-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)diazene
CID 20606890
1-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 50867566
N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
CID 163907954
N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide
CID 157081714

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine (CID 158698845) is N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine is CCCOP(OCCCCN1c2cc(OC)c(/N=N/c3ncc([N+](=O)[O-])s3)cc2C(C)=CC1(C)C)N(C(C)C)C(C)C.
What is the InChIKey of N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is USEBNFBXBKMANU-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H45N6O5PS/c1-10-14-39-41(34(20(2)3)21(4)5)40-15-12-11-13-33-25-17-26(38-9)24(16-23(25)22(6)18-29(33,7)8)31-32-28-30-19-27(42-28)35(36)37/h16-21H,10-15H2,1-9H3/b32-31+.
What are the key properties of N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine?
N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 620.76 g/mol, XLogP of 9.05, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]quinolin-1-yl]butoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 158698845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).