6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid

C40H48N2O4 — CID 170636634

IUPAC6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid
SMILESCN(C)CCN(CCCCC(C(=O)O)(c1ccccc1)c1ccccc1)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H48N2O4/c1-41(2)31-32-42(29-17-15-27-39(37(43)44,33-19-7-3-8-20-33)34-21-9-4-10-22-34)30-18-16-28-40(38(45)46,35-23-11-5-12-24-35)36-25-13-6-14-26-36/h3-14,19-26H,15-18,27-32H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyOHPJMZPCXMGVTP-UHFFFAOYSA-N
MW620.83 g/mol
LogP7.33
Rot. Bonds19

About 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid

6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid (PubChem CID 170636634) has the molecular formula C40H48N2O4 and a molecular weight of 620.83 g/mol. Its IUPAC name is 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid.

Molecular Properties

Compound Name6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid
PubChem CID170636634
Molecular FormulaC40H48N2O4
Molecular Weight620.83 g/mol
Exact Mass620.36
IUPAC Name6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid
SMILESCN(C)CCN(CCCCC(C(=O)O)(c1ccccc1)c1ccccc1)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H48N2O4/c1-41(2)31-32-42(29-17-15-27-39(37(43)44,33-19-7-3-8-20-33)34-21-9-4-10-22-34)30-18-16-28-40(38(45)46,35-23-11-5-12-24-35)36-25-13-6-14-26-36/h3-14,19-26H,15-18,27-32H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyOHPJMZPCXMGVTP-UHFFFAOYSA-N
XLogP7.33
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2,2-diphenylheptanoic acid
CID 141362939
2-[(6-amino-6-oxo-5,5-diphenylhexyl)-(carboxymethyl)amino]acetic acid
CID 20556762
6-[2-(dimethylamino)ethyl-propylamino]-2,2-dimethylhexanoic acid
CID 106713981
2-[(5-amino-5-oxo-4,4-diphenylpentyl)-(carboxymethyl)amino]acetic acid
CID 20556756
4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide
CID 11524308
2-(furan-2-yl)-4-(N-methylanilino)-2-phenylbutanoic acid
CID 162418980
5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid
CID 57280163
6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid
CID 23153
2,2-diphenyl-3-phosphanylpropanoic acid
CID 21269236
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
1-[2-(dimethylamino)ethyl-propylamino]-2-phenylpropan-2-ol
CID 62374488
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101

Frequently Asked Questions

What is the IUPAC name of 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid?
The IUPAC name of 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid (CID 170636634) is 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid.
What is the SMILES notation for 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid?
The canonical SMILES for 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid is CN(C)CCN(CCCCC(C(=O)O)(c1ccccc1)c1ccccc1)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid?
The InChIKey is OHPJMZPCXMGVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O4/c1-41(2)31-32-42(29-17-15-27-39(37(43)44,33-19-7-3-8-20-33)34-21-9-4-10-22-34)30-18-16-28-40(38(45)46,35-23-11-5-12-24-35)36-25-13-6-14-26-36/h3-14,19-26H,15-18,27-32H2,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid?
6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid has a molecular weight of 620.83 g/mol, XLogP of 7.33, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid is sourced from PubChem (CID 170636634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).