[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium

C37H57N2O6S+ — CID 177452451

IUPAC[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(-c2oc3ccc(C[N+](C)(C)CCCS(=O)(=O)O)cc3c(=O)c2O)cc1
InChIInChI=1S/C37H56N2O6S/c1-5-7-9-11-13-15-24-38(25-16-14-12-10-8-6-2)32-21-19-31(20-22-32)37-36(41)35(40)33-28-30(18-23-34(33)45-37)29-39(3,4)26-17-27-46(42,43)44/h18-23,28H,5-17,24-27,29H2,1-4H3,(H-,41,42,43,44)/p+1
InChIKeySIWKBWGDAISQOF-UHFFFAOYSA-O
MW657.94 g/mol
LogP8.55
Rot. Bonds22

About [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium

[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 177452451) has the molecular formula C37H57N2O6S+ and a molecular weight of 657.94 g/mol. Its IUPAC name is [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID177452451
Molecular FormulaC37H57N2O6S+
Molecular Weight657.94 g/mol
Exact Mass657.39
IUPAC Name[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(-c2oc3ccc(C[N+](C)(C)CCCS(=O)(=O)O)cc3c(=O)c2O)cc1
InChIInChI=1S/C37H56N2O6S/c1-5-7-9-11-13-15-24-38(25-16-14-12-10-8-6-2)32-21-19-31(20-22-32)37-36(41)35(40)33-28-30(18-23-34(33)45-37)29-39(3,4)26-17-27-46(42,43)44/h18-23,28H,5-17,24-27,29H2,1-4H3,(H-,41,42,43,44)/p+1
InChIKeySIWKBWGDAISQOF-UHFFFAOYSA-O
XLogP8.55
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium
CID 101356092
[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium
CID 101406229
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
CID 58307678
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
CID 66521692
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one
CID 101427605
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654
7-hexyl-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 123768605
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one
CID 58307669
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium (CID 177452451) is [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium is CCCCCCCCN(CCCCCCCC)c1ccc(-c2oc3ccc(C[N+](C)(C)CCCS(=O)(=O)O)cc3c(=O)c2O)cc1.
What is the InChIKey of [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is SIWKBWGDAISQOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H56N2O6S/c1-5-7-9-11-13-15-24-38(25-16-14-12-10-8-6-2)32-21-19-31(20-22-32)37-36(41)35(40)33-28-30(18-23-34(33)45-37)29-39(3,4)26-17-27-46(42,43)44/h18-23,28H,5-17,24-27,29H2,1-4H3,(H-,41,42,43,44)/p+1.
What are the key properties of [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium?
[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 657.94 g/mol, XLogP of 8.55, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 177452451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).