(4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid

C26H37Cl2N3O8P2 — CID 91826837

IUPAC(4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
SMILESCCN(CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C26H31Cl2N3.2H3O4P/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)28)30-25-17-21(27)13-15-23(25)26;2*1-5(2,3)4/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30);2*(H3,1,2,3,4)/b14-12+;;/t19-;;/m1../s1
InChIKeyVWCVSZPKLYFUGK-OCYAFZDLSA-N
MW652.45 g/mol
LogP5.78
Rot. Bonds10

About (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid

(4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid (PubChem CID 91826837) has the molecular formula C26H37Cl2N3O8P2 and a molecular weight of 652.45 g/mol. Its IUPAC name is (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid.

Molecular Properties

Compound Name(4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
PubChem CID91826837
Molecular FormulaC26H37Cl2N3O8P2
Molecular Weight652.45 g/mol
Exact Mass651.14
IUPAC Name(4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
SMILESCCN(CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C26H31Cl2N3.2H3O4P/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)28)30-25-17-21(27)13-15-23(25)26;2*1-5(2,3)4/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30);2*(H3,1,2,3,4)/b14-12+;;/t19-;;/m1../s1
InChIKeyVWCVSZPKLYFUGK-OCYAFZDLSA-N
XLogP5.78
TPSA183.68 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.45
LogP ≤ 55.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid?
The IUPAC name of (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid (CID 91826837) is (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid.
What is the SMILES notation for (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid?
The canonical SMILES for (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid is CCN(CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid?
The InChIKey is VWCVSZPKLYFUGK-OCYAFZDLSA-N. The full InChI is InChI=1S/C26H31Cl2N3.2H3O4P/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)28)30-25-17-21(27)13-15-23(25)26;2*1-5(2,3)4/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30);2*(H3,1,2,3,4)/b14-12+;;/t19-;;/m1../s1.
What are the key properties of (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid?
(4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid has a molecular weight of 652.45 g/mol, XLogP of 5.78, 10 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid is sourced from PubChem (CID 91826837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).