2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid

C38H47N3O3+2 — CID 22889796

IUPAC2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid
SMILESCCCCCCCCC(CC(=O)N(CC[n+]1ccc(-c2ccccc2)cc1)CC[n+]1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C38H46N3O3/c1-2-3-4-5-6-9-18-36(38(43)44)31-37(42)41(29-27-39-23-19-34(20-24-39)32-14-10-7-11-15-32)30-28-40-25-21-35(22-26-40)33-16-12-8-13-17-33/h7-8,10-17,19-26,36H,2-6,9,18,27-31H2,1H3/q+1/p+1
InChIKeyHCPTXBUUONFJTF-UHFFFAOYSA-O
MW593.81 g/mol
LogP6.97
Rot. Bonds18

About 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid

2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid (PubChem CID 22889796) has the molecular formula C38H47N3O3+2 and a molecular weight of 593.81 g/mol. Its IUPAC name is 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid.

Molecular Properties

Compound Name2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid
PubChem CID22889796
Molecular FormulaC38H47N3O3+2
Molecular Weight593.81 g/mol
Exact Mass593.36
IUPAC Name2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid
SMILESCCCCCCCCC(CC(=O)N(CC[n+]1ccc(-c2ccccc2)cc1)CC[n+]1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C38H46N3O3/c1-2-3-4-5-6-9-18-36(38(43)44)31-37(42)41(29-27-39-23-19-34(20-24-39)32-14-10-7-11-15-32)30-28-40-25-21-35(22-26-40)33-16-12-8-13-17-33/h7-8,10-17,19-26,36H,2-6,9,18,27-31H2,1H3/q+1/p+1
InChIKeyHCPTXBUUONFJTF-UHFFFAOYSA-O
XLogP6.97
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid
CID 140660056
2-benzyldodecanoic acid
CID 14250629
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
1-butyl-4-phenylpyridin-1-ium
CID 14317875
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide
CID 102011282
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
2-dodecyldotriacontanoic acid
CID 90853745
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid?
The IUPAC name of 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid (CID 22889796) is 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid.
What is the SMILES notation for 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid?
The canonical SMILES for 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid is CCCCCCCCC(CC(=O)N(CC[n+]1ccc(-c2ccccc2)cc1)CC[n+]1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid?
The InChIKey is HCPTXBUUONFJTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46N3O3/c1-2-3-4-5-6-9-18-36(38(43)44)31-37(42)41(29-27-39-23-19-34(20-24-39)32-14-10-7-11-15-32)30-28-40-25-21-35(22-26-40)33-16-12-8-13-17-33/h7-8,10-17,19-26,36H,2-6,9,18,27-31H2,1H3/q+1/p+1.
What are the key properties of 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid?
2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid has a molecular weight of 593.81 g/mol, XLogP of 6.97, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[2-(4-phenylpyridin-1-ium-1-yl)ethyl]amino]-2-oxoethyl]decanoic acid is sourced from PubChem (CID 22889796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).