bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate

C25H31N5O15 — CID 88828144

IUPACbis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCOc1ccc2c(NCCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])ccnc2c1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23N5O7.2C4H4O4/c1-27-14-3-4-15-16(5-7-19-17(15)13-14)18-6-2-8-20(9-11-28-21(23)24)10-12-29-22(25)26;2*5-3(6)1-2-4(7)8/h3-5,7,13H,2,6,8-12H2,1H3,(H,18,19);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyBHZCZFAWFQWTPT-LVEZLNDCSA-N
MW641.54 g/mol
LogP1.19
Rot. Bonds18

About bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate

bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate (PubChem CID 88828144) has the molecular formula C25H31N5O15 and a molecular weight of 641.54 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
PubChem CID88828144
Molecular FormulaC25H31N5O15
Molecular Weight641.54 g/mol
Exact Mass641.18
IUPAC Namebis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCOc1ccc2c(NCCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])ccnc2c1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23N5O7.2C4H4O4/c1-27-14-3-4-15-16(5-7-19-17(15)13-14)18-6-2-8-20(9-11-28-21(23)24)10-12-29-22(25)26;2*5-3(6)1-2-4(7)8/h3-5,7,13H,2,6,8-12H2,1H3,(H,18,19);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyBHZCZFAWFQWTPT-LVEZLNDCSA-N
XLogP1.19
TPSA291.33 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
CID 88828145
bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)
CID 173457139
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
6-[(7-methoxyquinolin-4-yl)amino]hexan-1-ol
CID 21424689
5-[(7-methoxyquinolin-4-yl)amino]pentan-1-ol
CID 21424700
N-(7-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 45483572
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 118890347
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 66556004
N-(7-iodoquinolin-4-yl)-N',N'-dipropylpropane-1,3-diamine
CID 12604276
N-(6,7-dimethoxyquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 86037171

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate (CID 88828144) is bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate is COc1ccc2c(NCCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])ccnc2c1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
The InChIKey is BHZCZFAWFQWTPT-LVEZLNDCSA-N. The full InChI is InChI=1S/C17H23N5O7.2C4H4O4/c1-27-14-3-4-15-16(5-7-19-17(15)13-14)18-6-2-8-20(9-11-28-21(23)24)10-12-29-22(25)26;2*5-3(6)1-2-4(7)8/h3-5,7,13H,2,6,8-12H2,1H3,(H,18,19);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate has a molecular weight of 641.54 g/mol, XLogP of 1.19, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate is sourced from PubChem (CID 88828144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).