3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol

C23H37N4O8S+ — CID 59207756

IUPAC3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol
SMILESCc1cc(N(CC(O)COCC(O)CO)CC(O)COCC(O)CO)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C23H37N4O8S/c1-16-7-17(3-4-22(16)24-25-23-26(2)5-6-36-23)27(8-18(30)12-34-14-20(32)10-28)9-19(31)13-35-15-21(33)11-29/h3-7,18-21,28-33H,8-15H2,1-2H3/q+1
InChIKeyATAWESFKIWTRLB-UHFFFAOYSA-N
MW529.64 g/mol
LogP-0.44
Rot. Bonds17

About 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol

3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol (PubChem CID 59207756) has the molecular formula C23H37N4O8S+ and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol
PubChem CID59207756
Molecular FormulaC23H37N4O8S+
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Name3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol
SMILESCc1cc(N(CC(O)COCC(O)CO)CC(O)COCC(O)CO)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C23H37N4O8S/c1-16-7-17(3-4-22(16)24-25-23-26(2)5-6-36-23)27(8-18(30)12-34-14-20(32)10-28)9-19(31)13-35-15-21(33)11-29/h3-7,18-21,28-33H,8-15H2,1-2H3/q+1
InChIKeyATAWESFKIWTRLB-UHFFFAOYSA-N
XLogP-0.44
TPSA171.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol?
The IUPAC name of 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol (CID 59207756) is 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol is Cc1cc(N(CC(O)COCC(O)CO)CC(O)COCC(O)CO)ccc1/N=N/c1scc[n+]1C.
What is the InChIKey of 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol?
The InChIKey is ATAWESFKIWTRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N4O8S/c1-16-7-17(3-4-22(16)24-25-23-26(2)5-6-36-23)27(8-18(30)12-34-14-20(32)10-28)9-19(31)13-35-15-21(33)11-29/h3-7,18-21,28-33H,8-15H2,1-2H3/q+1.
What are the key properties of 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol?
3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol has a molecular weight of 529.64 g/mol, XLogP of -0.44, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-2-hydroxypropoxy]propane-1,2-diol is sourced from PubChem (CID 59207756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).