CID 58038900

C32H34B2N4O6+2 — CID 58038900

IUPAC—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(-c2cc[n+](Cc3ccccc3O[B]O)cc2)c[n+](Cc2ccccc2O[B]O)c1
InChIInChI=1S/C32H32B2N4O6/c1-23(2)31(39)35-14-7-15-36-32(40)28-18-27(21-38(22-28)20-26-9-4-6-11-30(26)44-34-42)24-12-16-37(17-13-24)19-25-8-3-5-10-29(25)43-33-41/h3-6,8-13,16-18,21-22,41-42H,1,7,14-15,19-20H2,2H3/p+2
InChIKeyWOBLBHFJTVUKPM-UHFFFAOYSA-P
MW592.27 g/mol
LogP1.65
Rot. Bonds15

About CID 58038900

CID 58038900 (PubChem CID 58038900) has the molecular formula C32H34B2N4O6+2 and a molecular weight of 592.27 g/mol.

Molecular Properties

Compound NameCID 58038900
PubChem CID58038900
Molecular FormulaC32H34B2N4O6+2
Molecular Weight592.27 g/mol
Exact Mass592.27
IUPAC Name—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(-c2cc[n+](Cc3ccccc3O[B]O)cc2)c[n+](Cc2ccccc2O[B]O)c1
InChIInChI=1S/C32H32B2N4O6/c1-23(2)31(39)35-14-7-15-36-32(40)28-18-27(21-38(22-28)20-26-9-4-6-11-30(26)44-34-42)24-12-16-37(17-13-24)19-25-8-3-5-10-29(25)43-33-41/h3-6,8-13,16-18,21-22,41-42H,1,7,14-15,19-20H2,2H3/p+2
InChIKeyWOBLBHFJTVUKPM-UHFFFAOYSA-P
XLogP1.65
TPSA124.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.27
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-hydroxybenzoyl)amino]phenyl]-6-phenyl-5-pyridin-4-ylpyridine-3-carboxamide
CID 172435153
N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 134796997
[2-[[3-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
CID 44194512
[2-[[4-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 59775391
[2-[[4-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 90429018
[2-[[4-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(3-methylbut-3-en-2-ylideneamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 91373205
6-(5-fluoro-2-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 136041455
N-[(1-acetylpiperidin-4-yl)methyl]-6-(5-fluoro-2-hydroxyphenyl)pyridine-3-carboxamide
CID 136967668
copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
CID 139055182
dioxidanium;bis(2-carboxyphenolate);cobalt(2+);bis(N,N-diethylpyridine-3-carboxamide)
CID 168307621
Diaquabis(N,N-diethylnicotinamide)bis(2-hydroxybenzoato)zinc(II)
CID 168308593
2-Hydroxy-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-YL]ethyl}benzamide
CID 56712951

Frequently Asked Questions

What is the IUPAC name of CID 58038900?
The IUPAC name of CID 58038900 (CID 58038900) is not available.
What is the SMILES notation for CID 58038900?
The canonical SMILES for CID 58038900 is C=C(C)C(=O)NCCCNC(=O)c1cc(-c2cc[n+](Cc3ccccc3O[B]O)cc2)c[n+](Cc2ccccc2O[B]O)c1.
What is the InChIKey of CID 58038900?
The InChIKey is WOBLBHFJTVUKPM-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H32B2N4O6/c1-23(2)31(39)35-14-7-15-36-32(40)28-18-27(21-38(22-28)20-26-9-4-6-11-30(26)44-34-42)24-12-16-37(17-13-24)19-25-8-3-5-10-29(25)43-33-41/h3-6,8-13,16-18,21-22,41-42H,1,7,14-15,19-20H2,2H3/p+2.
What are the key properties of CID 58038900?
CID 58038900 has a molecular weight of 592.27 g/mol, XLogP of 1.65, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58038900 is sourced from PubChem (CID 58038900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).