5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate

C25H35N3O3-2 — CID 162795384

IUPAC5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
SMILESCCCCCCCCC(CCC(C=CC(=O)O)[N-]c1ccc[nH]1)Cc1ccc([O-])nc1
InChIInChI=1S/C25H36N3O3/c1-2-3-4-5-6-7-9-20(18-21-12-15-24(29)27-19-21)11-13-22(14-16-25(30)31)28-23-10-8-17-26-23/h8,10,12,14-17,19-20,22,26H,2-7,9,11,13,18H2,1H3,(H,27,29)(H,30,31)/q-1/p-1
InChIKeyJZTSREFNMVPNGK-UHFFFAOYSA-M
MW425.57 g/mol
LogP5.89
Rot. Bonds16

About 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate

5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate (PubChem CID 162795384) has the molecular formula C25H35N3O3-2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate.

Molecular Properties

Compound Name5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
PubChem CID162795384
Molecular FormulaC25H35N3O3-2
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
SMILESCCCCCCCCC(CCC(C=CC(=O)O)[N-]c1ccc[nH]1)Cc1ccc([O-])nc1
InChIInChI=1S/C25H36N3O3/c1-2-3-4-5-6-7-9-20(18-21-12-15-24(29)27-19-21)11-13-22(14-16-25(30)31)28-23-10-8-17-26-23/h8,10,12,14-17,19-20,22,26H,2-7,9,11,13,18H2,1H3,(H,27,29)(H,30,31)/q-1/p-1
InChIKeyJZTSREFNMVPNGK-UHFFFAOYSA-M
XLogP5.89
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
CID 162794536
5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
CID 163037822
(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162836539
4-benzyldodecanoic acid;N-methylmethanamine
CID 138628491
3-(2-hexyloctyl)pyridine
CID 167277838
(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162794508
2-benzyloctadecan-1-ol
CID 67814123
(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162795570
2-benzyltetradecylbenzene
CID 22920205
3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
4-(2-butyltetradecyl)phenol
CID 70630098

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate?
The IUPAC name of 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate (CID 162795384) is 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate.
What is the SMILES notation for 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate?
The canonical SMILES for 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate is CCCCCCCCC(CCC(C=CC(=O)O)[N-]c1ccc[nH]1)Cc1ccc([O-])nc1.
What is the InChIKey of 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate?
The InChIKey is JZTSREFNMVPNGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36N3O3/c1-2-3-4-5-6-7-9-20(18-21-12-15-24(29)27-19-21)11-13-22(14-16-25(30)31)28-23-10-8-17-26-23/h8,10,12,14-17,19-20,22,26H,2-7,9,11,13,18H2,1H3,(H,27,29)(H,30,31)/q-1/p-1.
What are the key properties of 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate?
5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate has a molecular weight of 425.57 g/mol, XLogP of 5.89, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate is sourced from PubChem (CID 162795384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).