2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium

C29H25Cl3N3O2+ — CID 9499479

IUPAC2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium
SMILESC[NH+](CCNc1cc(C(=O)O)nc2cc(Cl)cc(Cl)c12)C[C@@H]1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C29H24Cl3N3O2/c1-35(11-10-33-25-15-27(29(36)37)34-26-14-20(31)13-24(32)28(25)26)16-23-21-5-3-2-4-17(21)6-7-18-8-9-19(30)12-22(18)23/h2-9,12-15,23H,10-11,16H2,1H3,(H,33,34)(H,36,37)/p+1/t23-/m1/s1
InChIKeyJFLYSIPPKAVENU-HSZRJFAPSA-O
MW553.90 g/mol
LogP6.14
Rot. Bonds7

About 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium

2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium (PubChem CID 9499479) has the molecular formula C29H25Cl3N3O2+ and a molecular weight of 553.90 g/mol. Its IUPAC name is 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium.

Molecular Properties

Compound Name2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium
PubChem CID9499479
Molecular FormulaC29H25Cl3N3O2+
Molecular Weight553.90 g/mol
Exact Mass552.10
IUPAC Name2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium
SMILESC[NH+](CCNc1cc(C(=O)O)nc2cc(Cl)cc(Cl)c12)C[C@@H]1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C29H24Cl3N3O2/c1-35(11-10-33-25-15-27(29(36)37)34-26-14-20(31)13-24(32)28(25)26)16-23-21-5-3-2-4-17(21)6-7-18-8-9-19(30)12-22(18)23/h2-9,12-15,23H,10-11,16H2,1H3,(H,33,34)(H,36,37)/p+1/t23-/m1/s1
InChIKeyJFLYSIPPKAVENU-HSZRJFAPSA-O
XLogP6.14
TPSA66.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.90
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium?
The IUPAC name of 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium (CID 9499479) is 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium.
What is the SMILES notation for 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium?
The canonical SMILES for 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium is C[NH+](CCNc1cc(C(=O)O)nc2cc(Cl)cc(Cl)c12)C[C@@H]1c2ccccc2C=Cc2ccc(Cl)cc21.
What is the InChIKey of 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium?
The InChIKey is JFLYSIPPKAVENU-HSZRJFAPSA-O. The full InChI is InChI=1S/C29H24Cl3N3O2/c1-35(11-10-33-25-15-27(29(36)37)34-26-14-20(31)13-24(32)28(25)26)16-23-21-5-3-2-4-17(21)6-7-18-8-9-19(30)12-22(18)23/h2-9,12-15,23H,10-11,16H2,1H3,(H,33,34)(H,36,37)/p+1/t23-/m1/s1.
What are the key properties of 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium?
2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium has a molecular weight of 553.90 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium is sourced from PubChem (CID 9499479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).